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CHEMDIV-ZINC00038091

 MMsINC code: MMs00829555
Type: Neutral
Formula: C20H24N2O
SMILES:   OC(CNCc1ccccc1)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C20H24N2O/c1-15-16(2)22(20-11-7-6-10-19(15)20)14-18(23)13-21-12-17-8-4-3-5-9-17/h3-11,18,21,23H,12-14H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -3.37495  SlogP: 3.94164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722014  Sterimol/B1: 2.55724  Sterimol/B2: 2.91615  Sterimol/B3: 4.75502
  Sterimol/B4: 7.69415  Sterimol/L: 16.8362 
 
 Surface and Volume Properties
  Accessible surface: 605.91  Positive charged surface: 372.615  Negative charged surface: 227.489  Volume: 329.75
  Hydrophobic surface: 551.512  Hydrophilic surface: 54.398
 
 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


MMs00829556
CHEMDIV-ZINC00038091