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ASINEX-ZINC04992935

 MMsINC code: MMs00425137
Type: Neutral
Formula: C25H25N5O
SMILES:   O=C1CC(Cc2nc(ncc12)N1CCN(CC1)c1ncccc1)\C=C\c1ccccc1
InChI:   InChI=1/C25H25N5O/c31-23-17-20(10-9-19-6-2-1-3-7-19)16-22-21(23)18-27-25(28-22)30-14-12-29(13-15-30)24-8-4-5-11-26-24/h1-11,18,20H,12-17H2/b10-9+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.509 g/mol  logS: -4.92132  SlogP: 3.65667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035217  Sterimol/B1: 2.16472  Sterimol/B2: 3.50101  Sterimol/B3: 3.95891
  Sterimol/B4: 8.57357  Sterimol/L: 22.5247 
 
 Surface and Volume Properties
  Accessible surface: 726.385  Positive charged surface: 505.575  Negative charged surface: 220.81  Volume: 404.375
  Hydrophobic surface: 630.681  Hydrophilic surface: 95.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.