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CHEMDIV-ZINC02498244

 MMsINC code: MMs00881988
Type: Neutral
Formula: C27H29ClN4O2
SMILES:   Clc1ccc(N2CCN(CC2)C(=O)C=2c3c(n(c4c3cccc4)C)C(=O)N(C=2)CC(C)
C)cc1
InChI:   InChI=1/C27H29ClN4O2/c1-18(2)16-32-17-22(24-21-6-4-5-7-23(21)29(3)25(24)27(32)34)26(33)31-14-12-30(13-15-31)20-10-8-19(28)9-11-20/h4-11,17-18H,12-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.008 g/mol  logS: -5.56862  SlogP: 4.9924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988235  Sterimol/B1: 3.51414  Sterimol/B2: 3.74414  Sterimol/B3: 5.28269
  Sterimol/B4: 10.8623  Sterimol/L: 18.7975 
 
 Surface and Volume Properties
  Accessible surface: 746.729  Positive charged surface: 458.684  Negative charged surface: 282.776  Volume: 457
  Hydrophobic surface: 652.086  Hydrophilic surface: 94.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.