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NCID-ZINC01718128

 MMsINC code: MMs02343492
Type: Neutral
Formula: C13H19NO
SMILES:   O1CCc2c(cccc2)C1CNC(C)C
InChI:   InChI=1/C13H19NO/c1-10(2)14-9-13-12-6-4-3-5-11(12)7-8-15-13/h3-6,10,13-14H,7-9H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -2.10631  SlogP: 2.39387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935692  Sterimol/B1: 2.08785  Sterimol/B2: 4.82006  Sterimol/B3: 4.87396
  Sterimol/B4: 5.04109  Sterimol/L: 13.1851 
 
 Surface and Volume Properties
  Accessible surface: 447.388  Positive charged surface: 322.357  Negative charged surface: 125.031  Volume: 223.75
  Hydrophobic surface: 388.565  Hydrophilic surface: 58.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02343493
NCID-ZINC01718128