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CHEMBRIDGE-ZINC00947998

 MMsINC code: MMs00647299
Type: Neutral
Formula: C24H26N4O
SMILES:   O=C(NN=C1CCCCC1)CCn1cnc(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H26N4O/c29-22(27-26-21-14-8-3-9-15-21)16-17-28-18-25-23(19-10-4-1-5-11-19)24(28)20-12-6-2-7-13-20/h1-2,4-7,10-13,18H,3,8-9,14-17H2,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.499 g/mol  logS: -6.09744  SlogP: 5.3099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080337  Sterimol/B1: 2.76101  Sterimol/B2: 3.83791  Sterimol/B3: 5.67857
  Sterimol/B4: 6.89631  Sterimol/L: 19.8698 
 
 Surface and Volume Properties
  Accessible surface: 698.153  Positive charged surface: 464.681  Negative charged surface: 233.472  Volume: 394.125
  Hydrophobic surface: 621.065  Hydrophilic surface: 77.088
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.