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NCID-ZINC05600469

 MMsINC code: MMs02479013
Type: Neutral
Formula: C9H18N2
SMILES:   NC1C2C(CC1)CCCC2N
InChI:   InChI=1/C9H18N2/c10-7-3-1-2-6-4-5-8(11)9(6)7/h6-9H,1-5,10-11H2/t6-,7+,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=22.7482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.257 g/mol  logS: -0.7459  SlogP: 0.8511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266849  Sterimol/B1: 3.17708  Sterimol/B2: 3.37858  Sterimol/B3: 3.41062
  Sterimol/B4: 4.43609  Sterimol/L: 9.48527 
 
 Surface and Volume Properties
  Accessible surface: 350.66  Positive charged surface: 293.658  Negative charged surface: 57.0027  Volume: 170.875
  Hydrophobic surface: 248.836  Hydrophilic surface: 101.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02479014
NCID-ZINC05600469