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PUBCHEM-ZINC06103633

 MMsINC code: MMs03543951
Type: Neutral
Formula: C23H23N5
SMILES:   [nH]1c2c(ncnc2N2CCN(CC2)C\C=C/c2ccccc2)c2c1cccc2
InChI:   InChI=1/C23H23N5/c1-2-7-18(8-3-1)9-6-12-27-13-15-28(16-14-27)23-22-21(24-17-25-23)19-10-4-5-11-20(19)26-22/h1-11,17,26H,12-16H2/b9-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.472 g/mol  logS: -4.95224  SlogP: 3.9465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393202  Sterimol/B1: 3.43334  Sterimol/B2: 4.37969  Sterimol/B3: 4.96201
  Sterimol/B4: 5.22834  Sterimol/L: 20.0696 
 
 Surface and Volume Properties
  Accessible surface: 651.939  Positive charged surface: 427.135  Negative charged surface: 219.632  Volume: 367.875
  Hydrophobic surface: 546.77  Hydrophilic surface: 105.169
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03543952
PUBCHEM-ZINC06103633