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CHEMBRIDGE-ZINC01231024

 MMsINC code: MMs00692426
Type: Neutral
Formula: C23H32N2O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ccccc1)c1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C23H32N2O2/c1-18(2)23-10-9-22(15-19(23)3)27-17-21(26)16-24-11-13-25(14-12-24)20-7-5-4-6-8-20/h4-10,15,18,21,26H,11-14,16-17H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.521 g/mol  logS: -4.97948  SlogP: 3.68032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289466  Sterimol/B1: 2.15227  Sterimol/B2: 2.86598  Sterimol/B3: 4.61326
  Sterimol/B4: 6.59664  Sterimol/L: 22.3996 
 
 Surface and Volume Properties
  Accessible surface: 694.842  Positive charged surface: 486.591  Negative charged surface: 208.251  Volume: 389.25
  Hydrophobic surface: 593.369  Hydrophilic surface: 101.473
 
 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


MMs00692427
CHEMBRIDGE-ZINC01231024