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NCID-ZINC01657478

 MMsINC code: MMs02295579
Type: Neutral
Formula: C9H18N3+
SMILES:   [NH2+](CC)C1(NC#N)CCCCC1
InChI:   InChI=1/C9H17N3/c1-2-11-9(12-8-10)6-4-3-5-7-9/h11-12H,2-7H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.9827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.264 g/mol  logS: -1.38767  SlogP: 0.300784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251329  Sterimol/B1: 3.03436  Sterimol/B2: 3.45205  Sterimol/B3: 3.76899
  Sterimol/B4: 6.283  Sterimol/L: 10.9711 
 
 Surface and Volume Properties
  Accessible surface: 385.601  Positive charged surface: 286.818  Negative charged surface: 98.7824  Volume: 189
  Hydrophobic surface: 258.611  Hydrophilic surface: 126.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs02295580
NCID-ZINC01657478