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SPECS-ZINC05046715

 MMsINC code: MMs03943962
Type: Neutral
Formula: C7H14N2
SMILES:   N1C2C(CCC1)CNC2
InChI:   InChI=1/C7H14N2/c1-2-6-4-8-5-7(6)9-3-1/h6-9H,1-5H2/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.203 g/mol  logS: 0.09803  SlogP: -0.0422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199839  Sterimol/B1: 2.61163  Sterimol/B2: 3.21544  Sterimol/B3: 3.32135
  Sterimol/B4: 4.07037  Sterimol/L: 9.13103 
 
 Surface and Volume Properties
  Accessible surface: 306.99  Positive charged surface: 272.038  Negative charged surface: 34.9515  Volume: 138.375
  Hydrophobic surface: 250.318  Hydrophilic surface: 56.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03943963
SPECS-ZINC05046715