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ANALYTICONDISCOVERY-ZINC08300446

 MMsINC code: MMs00041716
Type: Neutral
Formula: C15H22N2O2
SMILES:   o1cccc1C(=O)NCC1N2CC(C(C1)CC2)CC
InChI:   InChI=1/C15H22N2O2/c1-2-11-10-17-6-5-12(11)8-13(17)9-16-15(18)14-4-3-7-19-14/h3-4,7,11-13H,2,5-6,8-10H2,1H3,(H,16,18)/t11-,12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -2.87678  SlogP: 2.1298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137249  Sterimol/B1: 2.43969  Sterimol/B2: 2.80691  Sterimol/B3: 4.76505
  Sterimol/B4: 7.63896  Sterimol/L: 14.129 
 
 Surface and Volume Properties
  Accessible surface: 500.487  Positive charged surface: 347.85  Negative charged surface: 152.637  Volume: 265.375
  Hydrophobic surface: 425.528  Hydrophilic surface: 74.959
 
 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


MMs00041717
ANALYTICONDISCOVERY-ZINC08300446