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NCID-ZINC05600314

 MMsINC code: MMs02478932
Type: Tautomer
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.562 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: 0.384661  Sterimol/B1: 2.1577  Sterimol/B2: 2.90354  Sterimol/B3: 3.94025
  Sterimol/B4: 5.76706  Sterimol/L: 8.84911 
 
 Surface and Volume Properties
  Accessible surface: 334.996  Positive charged surface: 278.569  Negative charged surface: 56.4263  Volume: 167.75
  Hydrophobic surface: 253.507  Hydrophilic surface: 81.489
 
 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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Parent related molecule:


MMs02478931
NCID-ZINC05600314