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PUBCHEM-ZINC04186229

 MMsINC code: MMs03097176
Type: Neutral
Formula: C30H31ClN4O
SMILES:   Clc1ccccc1N1CCN(CC1)C(=O)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1cc(ccc
1C)C
InChI:   InChI=1/C30H31ClN4O/c1-20-9-10-22(3)28(17-20)35-29(19-26(32-35)24-12-11-21(2)23(4)18-24)30(36)34-15-13-33(14-16-34)27-8-6-5-7-25(27)31/h5-12,17-19H,13-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.058 g/mol  logS: -8.31414  SlogP: 6.38878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121729  Sterimol/B1: 2.42362  Sterimol/B2: 2.7701  Sterimol/B3: 6.48525
  Sterimol/B4: 13.0168  Sterimol/L: 18.3498 
 
 Surface and Volume Properties
  Accessible surface: 821.072  Positive charged surface: 484.936  Negative charged surface: 336.135  Volume: 491
  Hydrophobic surface: 781.198  Hydrophilic surface: 39.874
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.