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ASINEX-ZINC05001937

 MMsINC code: MMs00431229
Type: Neutral
Formula: C25H28N4O
SMILES:   O=C(NCC1CCN(CC1)c1nc(cc(n1)C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H28N4O/c1-18-16-19(2)28-25(27-18)29-14-12-20(13-15-29)17-26-24(30)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-11,16,20H,12-15,17H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.526 g/mol  logS: -6.43923  SlogP: 4.40684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322939  Sterimol/B1: 2.41473  Sterimol/B2: 5.20725  Sterimol/B3: 5.33247
  Sterimol/B4: 6.09982  Sterimol/L: 22.3705 
 
 Surface and Volume Properties
  Accessible surface: 737.701  Positive charged surface: 468.571  Negative charged surface: 258.722  Volume: 410
  Hydrophobic surface: 671.55  Hydrophilic surface: 66.151
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.