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NCID-ZINC05600318

 MMsINC code: MMs02478940
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+/m1/s1

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Potential Energy
Epot(MMFF94)=24.6392 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: 0.287769  Sterimol/B1: 2.78108  Sterimol/B2: 3.08691  Sterimol/B3: 3.58503
  Sterimol/B4: 5.62681  Sterimol/L: 9.04581 
 
 Surface and Volume Properties
  Accessible surface: 340.243  Positive charged surface: 281.222  Negative charged surface: 59.0212  Volume: 169.125
  Hydrophobic surface: 240.657  Hydrophilic surface: 99.586
 
 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


MMs02478941
NCID-ZINC05600318