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ACROSORGANICS-ZINC01665103

 MMsINC code: MMs00010388
Type: Tautomer
Formula: C10H16N+
SMILES:   [NH3+]C(CCc1ccccc1)C
InChI:   InChI=1/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.245 g/mol  logS: -1.61586  SlogP: 1.24957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977343  Sterimol/B1: 2.37787  Sterimol/B2: 2.69674  Sterimol/B3: 4.17369
  Sterimol/B4: 4.4551  Sterimol/L: 12.47 
 
 Surface and Volume Properties
  Accessible surface: 386.604  Positive charged surface: 272.006  Negative charged surface: 114.599  Volume: 178.25
  Hydrophobic surface: 306.751  Hydrophilic surface: 79.853
 
 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:


MMs00010387
ACROSORGANICS-ZINC01665103