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CHEMDIV-ZINC04922014

 MMsINC code: MMs00967931
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1cc(N2CCN(CC2)C(=O)c2n(c-3c(c2)C(=O)Nc2c-3cccc2)C)ccc1
InChI:   InChI=1/C23H21ClN4O2/c1-26-20(14-18-21(26)17-7-2-3-8-19(17)25-22(18)29)23(30)28-11-9-27(10-12-28)16-6-4-5-15(24)13-16/h2-8,13-14H,9-12H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -5.23972  SlogP: 4.2328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288077  Sterimol/B1: 2.20943  Sterimol/B2: 3.66375  Sterimol/B3: 4.51724
  Sterimol/B4: 7.6125  Sterimol/L: 19.7232 
 
 Surface and Volume Properties
  Accessible surface: 650.435  Positive charged surface: 368.843  Negative charged surface: 281.592  Volume: 383
  Hydrophobic surface: 529.767  Hydrophilic surface: 120.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.