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CHEMDIV-ZINC04733402

 MMsINC code: MMs00945749
Type: Neutral
Formula: C28H29ClN4O4
SMILES:   Clc1cc(N2CCN(CC2)C(=O)C2c3c(cc(OC)c(OC)c3)C(=O)N(C)C2c2cccnc
2)ccc1
InChI:   InChI=1/C28H29ClN4O4/c1-31-26(18-6-5-9-30-17-18)25(21-15-23(36-2)24(37-3)16-22(21)27(31)34)28(35)33-12-10-32(11-13-33)20-8-4-7-19(29)14-20/h4-9,14-17,25-26H,10-13H2,1-3H3/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=248.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.017 g/mol  logS: -4.76543  SlogP: 4.107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128904  Sterimol/B1: 3.33251  Sterimol/B2: 3.69669  Sterimol/B3: 5.11403
  Sterimol/B4: 10.3727  Sterimol/L: 18.306 
 
 Surface and Volume Properties
  Accessible surface: 757.369  Positive charged surface: 520.783  Negative charged surface: 236.586  Volume: 474.625
  Hydrophobic surface: 672.546  Hydrophilic surface: 84.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.