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PUBCHEM-ZINC03600543

 MMsINC code: MMs03018729
Type: Neutral
Formula: C23H32N2O
SMILES:   OC(C(Cc1ccccc1)CN1CCN(CC1)C)(CC)c1ccccc1
InChI:   InChI=1/C23H32N2O/c1-3-23(26,21-12-8-5-9-13-21)22(18-20-10-6-4-7-11-20)19-25-16-14-24(2)15-17-25/h4-13,22,26H,3,14-19H2,1-2H3/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.522 g/mol  logS: -3.5352  SlogP: 3.70197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187374  Sterimol/B1: 2.5131  Sterimol/B2: 4.60507  Sterimol/B3: 6.00656
  Sterimol/B4: 7.71969  Sterimol/L: 14.7135 
 
 Surface and Volume Properties
  Accessible surface: 608.252  Positive charged surface: 444.414  Negative charged surface: 163.837  Volume: 375.875
  Hydrophobic surface: 560.548  Hydrophilic surface: 47.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03018730
PUBCHEM-ZINC03600543