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PUBCHEM-ZINC05413217

 MMsINC code: MMs03261195
Type: Ionized
Formula: C11H18N+
SMILES:   [NH2+](CC1C2CC(C1)C=C2)C1CC1
InChI:   InChI=1/C11H17N/c1-2-9-5-8(1)6-10(9)7-12-11-3-4-11/h1-2,8-12H,3-7H2/p+1/t8-,9+,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.272 g/mol  logS: -1.3087  SlogP: 0.9244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133748  Sterimol/B1: 3.08973  Sterimol/B2: 3.44065  Sterimol/B3: 3.59716
  Sterimol/B4: 4.55278  Sterimol/L: 11.9923 
 
 Surface and Volume Properties
  Accessible surface: 396.14  Positive charged surface: 312.883  Negative charged surface: 83.2567  Volume: 190.5
  Hydrophobic surface: 306.018  Hydrophilic surface: 90.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03261194
PUBCHEM-ZINC05413217