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ENAMINE-ZINC03205130

 MMsINC code: MMs01305597
Type: Neutral
Formula: C23H31NO2
SMILES:   O(C(c1ccccc1)c1ccccc1)CC(O)CN(C)C1CCCCC1
InChI:   InChI=1/C23H31NO2/c1-24(21-15-9-4-10-16-21)17-22(25)18-26-23(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14,21-23,25H,4,9-10,15-18H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -4.43547  SlogP: 4.5135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065531  Sterimol/B1: 2.64658  Sterimol/B2: 3.7535  Sterimol/B3: 4.17605
  Sterimol/B4: 8.66688  Sterimol/L: 17.757 
 
 Surface and Volume Properties
  Accessible surface: 667.696  Positive charged surface: 468.155  Negative charged surface: 199.541  Volume: 380.5
  Hydrophobic surface: 634.084  Hydrophilic surface: 33.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01305598
ENAMINE-ZINC03205130