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SPECS-ZINC02528575

 MMsINC code: MMs03936236
Type: Ionized
Formula: C7H15N2+
SMILES:   [NH2+]1C2C(CCC1)CNC2
InChI:   InChI=1/C7H14N2/c1-2-6-4-8-5-7(6)9-3-1/h6-9H,1-5H2/p+1/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.211 g/mol  logS: 0.12242  SlogP: -1.0684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300908  Sterimol/B1: 2.81251  Sterimol/B2: 2.97319  Sterimol/B3: 3.37346
  Sterimol/B4: 4.87763  Sterimol/L: 8.8667 
 
 Surface and Volume Properties
  Accessible surface: 311.186  Positive charged surface: 287.241  Negative charged surface: 23.9455  Volume: 140.75
  Hydrophobic surface: 234.383  Hydrophilic surface: 76.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs03936235
SPECS-ZINC02528575