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ENAMINE-ZINC06885854

 MMsINC code: MMs01711099
Type: Neutral
Formula: C23H29NO2
SMILES:   O(CC(O)CNC1CCCc2c1cccc2)C1CCCc2c1cccc2
InChI:   InChI=1/C23H29NO2/c25-19(15-24-22-13-5-9-17-7-1-3-11-20(17)22)16-26-23-14-6-10-18-8-2-4-12-21(18)23/h1-4,7-8,11-12,19,22-25H,5-6,9-10,13-16H2/t19-,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.49 g/mol  logS: -4.6351  SlogP: 4.29964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749053  Sterimol/B1: 2.25499  Sterimol/B2: 2.8712  Sterimol/B3: 5.91368
  Sterimol/B4: 6.09701  Sterimol/L: 18.9474 
 
 Surface and Volume Properties
  Accessible surface: 654.353  Positive charged surface: 444.525  Negative charged surface: 209.828  Volume: 368.125
  Hydrophobic surface: 601.049  Hydrophilic surface: 53.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01711100
ENAMINE-ZINC06885854