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NCID-ZINC01720296

 MMsINC code: MMs02345305
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+/m0/s1

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Potential Energy
Epot(MMFF94)=35.1501 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: 0.154611  Sterimol/B1: 3.01702  Sterimol/B2: 3.56703  Sterimol/B3: 3.9328
  Sterimol/B4: 4.19504  Sterimol/L: 11.8572 
 
 Surface and Volume Properties
  Accessible surface: 393.425  Positive charged surface: 329.702  Negative charged surface: 63.7233  Volume: 202.75
  Hydrophobic surface: 366.607  Hydrophilic surface: 26.818
 
 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


MMs02345306
NCID-ZINC01720296