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CHEMDIV-ZINC00143825

 MMsINC code: MMs00834682
Type: Neutral
Formula: C23H26N2O
SMILES:   Oc1c2cc(ccc2nc(-c2ccccc2)c1CN1CCCCC1C)C
InChI:   InChI=1/C23H26N2O/c1-16-11-12-21-19(14-16)23(26)20(15-25-13-7-6-8-17(25)2)22(24-21)18-9-4-3-5-10-18/h3-5,9-12,14,17H,6-8,13,15H2,1-2H3,(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.474 g/mol  logS: -5.43338  SlogP: 5.55662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828062  Sterimol/B1: 3.52793  Sterimol/B2: 3.72891  Sterimol/B3: 4.38733
  Sterimol/B4: 8.06113  Sterimol/L: 14.9123 
 
 Surface and Volume Properties
  Accessible surface: 588.732  Positive charged surface: 379.128  Negative charged surface: 202.891  Volume: 354
  Hydrophobic surface: 528.473  Hydrophilic surface: 60.259
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00834683
CHEMDIV-ZINC00143825