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NCID-ZINC05496347

 MMsINC code: MMs02467756
Type: Neutral
Formula: C13H17NO
SMILES:   OC1CC2NC(CC2)C1c1ccccc1
InChI:   InChI=1/C13H17NO/c15-12-8-10-6-7-11(14-10)13(12)9-4-2-1-3-5-9/h1-5,10-15H,6-8H2/t10-,11+,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.285 g/mol  logS: -1.76186  SlogP: 1.6554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180143  Sterimol/B1: 3.60258  Sterimol/B2: 3.63255  Sterimol/B3: 3.82403
  Sterimol/B4: 3.90518  Sterimol/L: 11.5701 
 
 Surface and Volume Properties
  Accessible surface: 390.162  Positive charged surface: 275.775  Negative charged surface: 114.387  Volume: 206.125
  Hydrophobic surface: 334.492  Hydrophilic surface: 55.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02467757
NCID-ZINC05496347