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IBS-ZINC00248737

 MMsINC code: MMs01733697
Type: Neutral
Formula: C10H18N2
SMILES:   NC12CC3(N)CC(C1)CC(C2)C3
InChI:   InChI=1/C10H18N2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8H,1-6,11-12H2/t7-,8+,9+,10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.268 g/mol  logS: -1.09651  SlogP: 0.9952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.558209  Sterimol/B1: 2.11409  Sterimol/B2: 3.74463  Sterimol/B3: 3.74532
  Sterimol/B4: 5.64818  Sterimol/L: 9.15193 
 
 Surface and Volume Properties
  Accessible surface: 341.352  Positive charged surface: 279.277  Negative charged surface: 62.0747  Volume: 174.625
  Hydrophobic surface: 236.989  Hydrophilic surface: 104.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01733698
IBS-ZINC00248737