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ANALYTICONDISCOVERY-ZINC08299982

 MMsINC code: MMs00041299
Type: Neutral
Formula: C15H20N2O2
SMILES:   o1cccc1C(=O)NCC1N2CC(C(C1)CC2)C=C
InChI:   InChI=1/C15H20N2O2/c1-2-11-10-17-6-5-12(11)8-13(17)9-16-15(18)14-4-3-7-19-14/h2-4,7,11-13H,1,5-6,8-10H2,(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)=62.6859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.52418  SlogP: 1.9058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12124  Sterimol/B1: 2.5064  Sterimol/B2: 2.80728  Sterimol/B3: 4.75172
  Sterimol/B4: 7.51559  Sterimol/L: 14.1355 
 
 Surface and Volume Properties
  Accessible surface: 495.218  Positive charged surface: 328.396  Negative charged surface: 166.822  Volume: 260.75
  Hydrophobic surface: 400.849  Hydrophilic surface: 94.369
 
 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


MMs00041300
ANALYTICONDISCOVERY-ZINC08299982