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CHEMBRIDGE-ZINC04955472

 MMsINC code: MMs00815009
Type: Neutral
Formula: C8H15N
SMILES:   N1C2C(CCC2)CCC1
InChI:   InChI=1/C8H15N/c1-3-7-4-2-6-9-8(7)5-1/h7-9H,1-6H2/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.215 g/mol  logS: -0.74034  SlogP: 1.5385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164379  Sterimol/B1: 2.70074  Sterimol/B2: 3.02904  Sterimol/B3: 3.77645
  Sterimol/B4: 3.88416  Sterimol/L: 9.39256 
 
 Surface and Volume Properties
  Accessible surface: 317.334  Positive charged surface: 271.351  Negative charged surface: 45.9823  Volume: 144.375
  Hydrophobic surface: 290.515  Hydrophilic surface: 26.819
 
 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


MMs00815010
CHEMBRIDGE-ZINC04955472