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PUBCHEM-ZINC05162366

 MMsINC code: MMs03217851
Type: Neutral
Formula: C21H26N2O
SMILES:   OC(Cc1ccccc1)CN1CC2N(CC1)c1c(CC2)cccc1
InChI:   InChI=1/C21H26N2O/c24-20(14-17-6-2-1-3-7-17)16-22-12-13-23-19(15-22)11-10-18-8-4-5-9-21(18)23/h1-9,19-20,24H,10-16H2/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -3.37149  SlogP: 2.72694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517511  Sterimol/B1: 3.24618  Sterimol/B2: 3.80893  Sterimol/B3: 4.05819
  Sterimol/B4: 6.00733  Sterimol/L: 17.9674 
 
 Surface and Volume Properties
  Accessible surface: 593.367  Positive charged surface: 404.441  Negative charged surface: 188.926  Volume: 335.125
  Hydrophobic surface: 553.65  Hydrophilic surface: 39.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03217852
PUBCHEM-ZINC05162366