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NCID-ZINC01720297

 MMsINC code: MMs02345307
Type: Neutral
Formula: C12H20N+
SMILES:   [NH+]1(CCCCC1)C=1C2CC(C=1)CC2
InChI:   InChI=1/C12H19N/c1-2-6-13(7-3-1)12-9-10-4-5-11(12)8-10/h9-11H,1-8H2/p+1/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=35.1504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.299 g/mol  logS: -1.51896  SlogP: 1.369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154638  Sterimol/B1: 3.01725  Sterimol/B2: 3.56691  Sterimol/B3: 3.93258
  Sterimol/B4: 4.19585  Sterimol/L: 11.8563 
 
 Surface and Volume Properties
  Accessible surface: 396.341  Positive charged surface: 331.152  Negative charged surface: 65.1884  Volume: 202.75
  Hydrophobic surface: 369.855  Hydrophilic surface: 26.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs02345308
NCID-ZINC01720297