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ASINEX-ZINC02998195

 MMsINC code: MMs00283032
Type: Neutral
Formula: C25H31N3O2
SMILES:   Oc1c2ncccc2ccc1C(NC(=O)CCCC)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C25H31N3O2/c1-4-7-10-22(29)27-23(19-11-14-20(15-12-19)28(5-2)6-3)21-16-13-18-9-8-17-26-24(18)25(21)30/h8-9,11-17,23,30H,4-7,10H2,1-3H3,(H,27,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -5.3469  SlogP: 5.2779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119106  Sterimol/B1: 2.37947  Sterimol/B2: 4.08361  Sterimol/B3: 4.78771
  Sterimol/B4: 11.9947  Sterimol/L: 17.662 
 
 Surface and Volume Properties
  Accessible surface: 730.927  Positive charged surface: 506.815  Negative charged surface: 219.285  Volume: 421.875
  Hydrophobic surface: 568.076  Hydrophilic surface: 162.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.