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PUBCHEM-ZINC04677209

 MMsINC code: MMs03153365
Type: Neutral
Formula: C23H24N4O2
SMILES:   O(CC(=O)N\N=C\c1ccc(N2CCCCC2)cc1)c1c2ncccc2ccc1
InChI:   InChI=1/C23H24N4O2/c28-22(17-29-21-8-4-6-19-7-5-13-24-23(19)21)26-25-16-18-9-11-20(12-10-18)27-14-2-1-3-15-27/h4-13,16H,1-3,14-15,17H2,(H,26,28)/b25-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.88507  SlogP: 3.7542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00758944  Sterimol/B1: 2.97546  Sterimol/B2: 3.03722  Sterimol/B3: 3.14735
  Sterimol/B4: 7.41016  Sterimol/L: 22.9766 
 
 Surface and Volume Properties
  Accessible surface: 709.627  Positive charged surface: 478.01  Negative charged surface: 226.081  Volume: 380.125
  Hydrophobic surface: 587.497  Hydrophilic surface: 122.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.