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CHEMDIV-ZINC02494734

 MMsINC code: MMs00881612
Type: Neutral
Formula: C21H26N2O
SMILES:   OC(CNCCc1ccccc1)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C21H26N2O/c1-16-17(2)23(21-11-7-6-10-20(16)21)15-19(24)14-22-13-12-18-8-4-3-5-9-18/h3-11,19,22,24H,12-15H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -3.43642  SlogP: 3.71771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029358  Sterimol/B1: 2.68018  Sterimol/B2: 2.83456  Sterimol/B3: 3.91454
  Sterimol/B4: 7.75107  Sterimol/L: 19.0664 
 
 Surface and Volume Properties
  Accessible surface: 635.677  Positive charged surface: 398.054  Negative charged surface: 231.817  Volume: 347.25
  Hydrophobic surface: 584.437  Hydrophilic surface: 51.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00881613
CHEMDIV-ZINC02494734