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ASINEX-ZINC01379685

 MMsINC code: MMs00252252
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C(Nc1ccccc1-c1ccccc1)C1N(CCC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C25H25N3O2/c29-24(27-22-15-8-7-14-21(22)20-12-5-2-6-13-20)23-16-9-17-28(23)25(30)26-18-19-10-3-1-4-11-19/h1-8,10-15,23H,9,16-18H2,(H,26,30)(H,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -6.24143  SlogP: 4.9327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411354  Sterimol/B1: 3.47373  Sterimol/B2: 3.93338  Sterimol/B3: 5.90864
  Sterimol/B4: 5.98139  Sterimol/L: 19.969 
 
 Surface and Volume Properties
  Accessible surface: 699.555  Positive charged surface: 428.448  Negative charged surface: 267.719  Volume: 400.125
  Hydrophobic surface: 647.627  Hydrophilic surface: 51.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.