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PUBCHEM-ZINC03733742

 MMsINC code: MMs03062501
Type: Neutral
Formula: C10H19N
SMILES:   N1CCC(C)C1C1CCCC1
InChI:   InChI=1/C10H19N/c1-8-6-7-11-10(8)9-4-2-3-5-9/h8-11H,2-7H2,1H3/t8-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -1.77078  SlogP: 2.1746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142366  Sterimol/B1: 2.19168  Sterimol/B2: 2.6849  Sterimol/B3: 3.51713
  Sterimol/B4: 5.64066  Sterimol/L: 10.4552 
 
 Surface and Volume Properties
  Accessible surface: 366.072  Positive charged surface: 300.048  Negative charged surface: 66.0237  Volume: 177.625
  Hydrophobic surface: 326.602  Hydrophilic surface: 39.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03062502
PUBCHEM-ZINC03733742