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PUBCHEM-ZINC05935068

 MMsINC code: MMs03452560
Type: Neutral
Formula: C17H20N2O
SMILES:   OC1n2c3C4N(CCCC4C1)CCc3c1c2cccc1
InChI:   InChI=1/C17H20N2O/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18/h1-2,5-6,11,15-16,20H,3-4,7-10H2/t11-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.36 g/mol  logS: -2.43454  SlogP: 3.03607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641871  Sterimol/B1: 2.72537  Sterimol/B2: 3.44542  Sterimol/B3: 3.72563
  Sterimol/B4: 6.07263  Sterimol/L: 13.5664 
 
 Surface and Volume Properties
  Accessible surface: 463.939  Positive charged surface: 335.34  Negative charged surface: 122.756  Volume: 264.625
  Hydrophobic surface: 423.184  Hydrophilic surface: 40.755
 
 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


MMs03452561
PUBCHEM-ZINC05935068