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CHEMDIV-ZINC04794424

 MMsINC code: MMs00957272
Type: Neutral
Formula: C31H32ClN5O2
SMILES:   Clc1cc(N2CCN(CC2)CCNC(=O)C2c3c(cccc3)C(=O)N(C)C2c2c3c([nH]c2
)cccc3)ccc1
InChI:   InChI=1/C31H32ClN5O2/c1-35-29(26-20-34-27-12-5-4-9-23(26)27)28(24-10-2-3-11-25(24)31(35)39)30(38)33-13-14-36-15-17-37(18-16-36)22-8-6-7-21(32)19-22/h2-12,19-20,28-29,34H,13-18H2,1H3,(H,33,38)/t28-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.083 g/mol  logS: -6.21659  SlogP: 4.7657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544121  Sterimol/B1: 2.56764  Sterimol/B2: 5.83703  Sterimol/B3: 6.77137
  Sterimol/B4: 8.42914  Sterimol/L: 20.872 
 
 Surface and Volume Properties
  Accessible surface: 840.028  Positive charged surface: 513.19  Negative charged surface: 324.343  Volume: 511.625
  Hydrophobic surface: 739.577  Hydrophilic surface: 100.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00957273
CHEMDIV-ZINC04794424