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PUBCHEM-ZINC02007986

 MMsINC code: MMs02847378
Type: Neutral
Formula: C21H24N2O
SMILES:   O1CCc2c(n(c3c2cc(cc3)C)CCN(C)C)-c2c1cccc2
InChI:   InChI=1/C21H24N2O/c1-15-8-9-19-18(14-15)16-10-13-24-20-7-5-4-6-17(20)21(16)23(19)12-11-22(2)3/h4-9,14H,10-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -4.57003  SlogP: 4.37959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119064  Sterimol/B1: 3.55803  Sterimol/B2: 3.71538  Sterimol/B3: 4.74535
  Sterimol/B4: 6.87473  Sterimol/L: 13.6265 
 
 Surface and Volume Properties
  Accessible surface: 575.326  Positive charged surface: 422.351  Negative charged surface: 147.956  Volume: 336.125
  Hydrophobic surface: 560.091  Hydrophilic surface: 15.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02847379
PUBCHEM-ZINC02007986