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PUBCHEM-ZINC04186616

 MMsINC code: MMs03097231
Type: Neutral
Formula: C30H31ClN4O
SMILES:   Clc1cc(N2CCN(CC2)C(=O)c2n(nc(c2)-c2cc(C)c(cc2)C)-c2ccc(cc2C)
C)ccc1
InChI:   InChI=1/C30H31ClN4O/c1-20-8-11-28(23(4)16-20)35-29(19-27(32-35)24-10-9-21(2)22(3)17-24)30(36)34-14-12-33(13-15-34)26-7-5-6-25(31)18-26/h5-11,16-19H,12-15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.716 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: 0.0619361  Sterimol/B1: 1.98202  Sterimol/B2: 2.60068  Sterimol/B3: 5.44006
  Sterimol/B4: 13.9979  Sterimol/L: 19.7121 
 
 Surface and Volume Properties
  Accessible surface: 814.157  Positive charged surface: 466.505  Negative charged surface: 347.652  Volume: 489.375
  Hydrophobic surface: 769.309  Hydrophilic surface: 44.848
 
 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.