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CHEMDIV-ZINC04789047

 MMsINC code: MMs00955207
Type: Neutral
Formula: C29H34ClN5O2
SMILES:   Clc1cc(N2CCN(CC2)CCNC(=O)C=2c3c(n(c4c3cccc4)C)C(=O)N(C=2)CC(
C)C)ccc1
InChI:   InChI=1/C29H34ClN5O2/c1-20(2)18-35-19-24(26-23-9-4-5-10-25(23)32(3)27(26)29(35)37)28(36)31-11-12-33-13-15-34(16-14-33)22-8-6-7-21(30)17-22/h4-10,17,19-20H,11-16,18H2,1-3H3,(H,31,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.077 g/mol  logS: -5.5725  SlogP: 4.582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330836  Sterimol/B1: 2.00792  Sterimol/B2: 3.32759  Sterimol/B3: 4.71035
  Sterimol/B4: 12.8642  Sterimol/L: 22.0044 
 
 Surface and Volume Properties
  Accessible surface: 840.35  Positive charged surface: 546.862  Negative charged surface: 287.984  Volume: 502.375
  Hydrophobic surface: 736.345  Hydrophilic surface: 104.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00955208
CHEMDIV-ZINC04789047