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CHEMBRIDGE-ZINC02770600

 MMsINC code: MMs00716113
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(C)c1cc(ccc1OC)CCNCc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C25H28N2O2/c1-4-27-22-8-6-5-7-20(22)21-15-19(9-11-23(21)27)17-26-14-13-18-10-12-24(28-2)25(16-18)29-3/h5-12,15-16,26H,4,13-14,17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -5.41331  SlogP: 5.69667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246622  Sterimol/B1: 2.07689  Sterimol/B2: 2.31684  Sterimol/B3: 4.95989
  Sterimol/B4: 8.16082  Sterimol/L: 21.1787 
 
 Surface and Volume Properties
  Accessible surface: 720.359  Positive charged surface: 510.299  Negative charged surface: 200.158  Volume: 405.625
  Hydrophobic surface: 658.868  Hydrophilic surface: 61.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00716114
CHEMBRIDGE-ZINC02770600