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CHEMDIV-ZINC04057519

 MMsINC code: MMs00924534
Type: Neutral
Formula: C23H24ClN3O3
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N2CCN(CC2)c2cccc(C)c2C)cc1
InChI:   InChI=1/C23H24ClN3O3/c1-14-4-3-5-20(15(14)2)26-8-10-27(11-9-26)21(28)13-18-17-12-16(24)6-7-19(17)25-22(18)23(29)30/h3-7,12,25H,8-11,13H2,1-2H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.916 g/mol  logS: -5.13798  SlogP: 4.02761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389874  Sterimol/B1: 3.14725  Sterimol/B2: 4.18096  Sterimol/B3: 5.85079
  Sterimol/B4: 6.97015  Sterimol/L: 18.7528 
 
 Surface and Volume Properties
  Accessible surface: 688.971  Positive charged surface: 401.179  Negative charged surface: 285.152  Volume: 395
  Hydrophobic surface: 545.002  Hydrophilic surface: 143.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00924535
CHEMDIV-ZINC04057519