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ASINEX-ZINC01361868

 MMsINC code: MMs00246755
Type: Neutral
Formula: C25H25N3O4
SMILES:   O1c2c(N(CC(=O)N(Cc3ccc(OC)cc3)Cc3ncccc3)C(=O)C1C)cccc2
InChI:   InChI=1/C25H25N3O4/c1-18-25(30)28(22-8-3-4-9-23(22)32-18)17-24(29)27(16-20-7-5-6-14-26-20)15-19-10-12-21(31-2)13-11-19/h3-14,18H,15-17H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.492 g/mol  logS: -4.55495  SlogP: 3.9659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134018  Sterimol/B1: 2.25341  Sterimol/B2: 4.72216  Sterimol/B3: 5.93324
  Sterimol/B4: 10.7505  Sterimol/L: 15.3733 
 
 Surface and Volume Properties
  Accessible surface: 692.661  Positive charged surface: 466.677  Negative charged surface: 225.984  Volume: 415
  Hydrophobic surface: 592.073  Hydrophilic surface: 100.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.