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ENAMINE-ZINC03369077

 MMsINC code: MMs01400602
Type: Neutral
Formula: C26H25N3O2
SMILES:   Oc1ccc(N2CCN(CC2)C(C(=O)c2c3c([nH]c2)cccc3)c2ccccc2)cc1
InChI:   InChI=1/C26H25N3O2/c30-21-12-10-20(11-13-21)28-14-16-29(17-15-28)25(19-6-2-1-3-7-19)26(31)23-18-27-24-9-5-4-8-22(23)24/h1-13,18,25,27,30H,14-17H2/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -5.15412  SlogP: 4.7152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722033  Sterimol/B1: 2.48845  Sterimol/B2: 3.32813  Sterimol/B3: 4.48363
  Sterimol/B4: 9.86318  Sterimol/L: 19.1714 
 
 Surface and Volume Properties
  Accessible surface: 690.054  Positive charged surface: 418.803  Negative charged surface: 266.254  Volume: 404.375
  Hydrophobic surface: 571.374  Hydrophilic surface: 118.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.