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PUBCHEM-ZINC06266283

 MMsINC code: MMs03647614
Type: Neutral
Formula: C17H22N2O
SMILES:   OCn1c2c3c(C4CC(CN(C4Cc3c1)C)C)ccc2
InChI:   InChI=1/C17H22N2O/c1-11-6-14-13-4-3-5-15-17(13)12(9-19(15)10-20)7-16(14)18(2)8-11/h3-5,9,11,14,16,20H,6-8,10H2,1-2H3/t11-,14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -1.81725  SlogP: 2.83737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148134  Sterimol/B1: 2.2802  Sterimol/B2: 4.14466  Sterimol/B3: 5.5682
  Sterimol/B4: 5.74747  Sterimol/L: 13.3064 
 
 Surface and Volume Properties
  Accessible surface: 492.719  Positive charged surface: 370.537  Negative charged surface: 118.795  Volume: 276.75
  Hydrophobic surface: 394.097  Hydrophilic surface: 98.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03647615
PUBCHEM-ZINC06266283