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ASINEX-ZINC04503430

 MMsINC code: MMs00344862
Type: Neutral
Formula: C25H23N3O2
SMILES:   O=C1N(C(=O)C2N3N(CCC3)C(C12)c1ccc(cc1)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H23N3O2/c1-16-10-12-18(13-11-16)22-21-23(27-15-5-14-26(22)27)25(30)28(24(21)29)20-9-4-7-17-6-2-3-8-19(17)20/h2-4,6-13,21-23H,5,14-15H2,1H3/t21-,22-,23-/m0/s1

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Potential Energy
Epot(MMFF94)=216.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -5.82658  SlogP: 3.77932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159187  Sterimol/B1: 2.14072  Sterimol/B2: 3.52842  Sterimol/B3: 5.13839
  Sterimol/B4: 8.10658  Sterimol/L: 15.838 
 
 Surface and Volume Properties
  Accessible surface: 624.41  Positive charged surface: 359.238  Negative charged surface: 256.311  Volume: 379
  Hydrophobic surface: 542.352  Hydrophilic surface: 82.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.