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ENAMINE-ZINC03332753

 MMsINC code: MMs01377787
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1cc(NC(=O)C(NCCc2c3c([nH]c2)cccc3)c2ccccc2)ccc1
InChI:   InChI=1/C25H25N3O2/c1-30-21-11-7-10-20(16-21)28-25(29)24(18-8-3-2-4-9-18)26-15-14-19-17-27-23-13-6-5-12-22(19)23/h2-13,16-17,24,26-27H,14-15H2,1H3,(H,28,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.29146  SlogP: 4.78407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704804  Sterimol/B1: 3.42952  Sterimol/B2: 3.55481  Sterimol/B3: 5.2455
  Sterimol/B4: 9.81528  Sterimol/L: 19.8193 
 
 Surface and Volume Properties
  Accessible surface: 714.698  Positive charged surface: 460.287  Negative charged surface: 250.697  Volume: 400
  Hydrophobic surface: 618.846  Hydrophilic surface: 95.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.