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PUBCHEM-ZINC03733553

 MMsINC code: MMs03062360
Type: Ionized
Formula: C11H16N+
SMILES:   [NH2+]1CCC(C)C1c1ccccc1
InChI:   InChI=1/C11H15N/c1-9-7-8-12-11(9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/p+1/t9-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.256 g/mol  logS: -1.85514  SlogP: 1.4264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267315  Sterimol/B1: 2.13021  Sterimol/B2: 3.16327  Sterimol/B3: 4.23672
  Sterimol/B4: 5.7403  Sterimol/L: 10.9006 
 
 Surface and Volume Properties
  Accessible surface: 373.636  Positive charged surface: 279.265  Negative charged surface: 94.3709  Volume: 185.25
  Hydrophobic surface: 310.697  Hydrophilic surface: 62.939
 
 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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Parent related molecule:


MMs03062359
PUBCHEM-ZINC03733553