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PUBCHEM-ZINC05963010

 MMsINC code: MMs03463351
Type: Neutral
Formula: C23H28N6O2
SMILES:   O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1[nH]c2c(c1)cc(NC(=O)C)cc2
InChI:   InChI=1/C23H28N6O2/c1-15(2)25-20-5-4-8-24-22(20)28-9-11-29(12-10-28)23(31)21-14-17-13-18(26-16(3)30)6-7-19(17)27-21/h4-8,13-15,25,27H,9-12H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.517 g/mol  logS: -3.45188  SlogP: 3.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824505  Sterimol/B1: 1.969  Sterimol/B2: 3.48413  Sterimol/B3: 6.34757
  Sterimol/B4: 7.94528  Sterimol/L: 20.6868 
 
 Surface and Volume Properties
  Accessible surface: 734.72  Positive charged surface: 506.721  Negative charged surface: 222.32  Volume: 410.375
  Hydrophobic surface: 574.994  Hydrophilic surface: 159.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.