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ENAMINE-ZINC03444411

 MMsINC code: MMs01446345
Type: Neutral
Formula: C26H25N3O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)NCCc1c2c([nH]c1)cccc2)c1ccccc1
InChI:   InChI=1/C26H25N3O2/c30-25(20-11-5-2-6-12-20)29-24(17-19-9-3-1-4-10-19)26(31)27-16-15-21-18-28-23-14-8-7-13-22(21)23/h1-14,18,24,28H,15-17H2,(H,27,31)(H,29,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -5.65222  SlogP: 3.86784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676102  Sterimol/B1: 2.86453  Sterimol/B2: 4.35769  Sterimol/B3: 5.15279
  Sterimol/B4: 9.51182  Sterimol/L: 19.6993 
 
 Surface and Volume Properties
  Accessible surface: 714.524  Positive charged surface: 423.315  Negative charged surface: 286.882  Volume: 412.5
  Hydrophobic surface: 607.884  Hydrophilic surface: 106.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.