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NCID-ZINC04900994

 MMsINC code: MMs02415337
Type: Tautomer
Formula: C9H18N+
SMILES:   [NH2+](C(C)C)C1CCCC=C1
InChI:   InChI=1/C9H17N/c1-8(2)10-9-6-4-3-5-7-9/h4,6,8-10H,3,5,7H2,1-2H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.70821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.25 g/mol  logS: -1.24108  SlogP: 1.0669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161142  Sterimol/B1: 2.08278  Sterimol/B2: 2.86967  Sterimol/B3: 4.40031
  Sterimol/B4: 4.67265  Sterimol/L: 11.2525 
 
 Surface and Volume Properties
  Accessible surface: 366.463  Positive charged surface: 282.526  Negative charged surface: 83.937  Volume: 172
  Hydrophobic surface: 280.477  Hydrophilic surface: 85.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02415336
NCID-ZINC04900994