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ACDBLOCKS-ZINC02384178

 MMsINC code: MMs00000481
Type: Neutral
Formula: C11H16N+
SMILES:   [NH2+]1CCCC1Cc1ccccc1
InChI:   InChI=1/C11H15N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-3,5-6,11-12H,4,7-9H2/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.256 g/mol  logS: -1.71484  SlogP: 0.95487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142438  Sterimol/B1: 2.97699  Sterimol/B2: 3.44613  Sterimol/B3: 3.51172
  Sterimol/B4: 4.00895  Sterimol/L: 12.0978 
 
 Surface and Volume Properties
  Accessible surface: 383.79  Positive charged surface: 282.094  Negative charged surface: 101.696  Volume: 185.5
  Hydrophobic surface: 347.078  Hydrophilic surface: 36.712
 
 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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Ions/Tautomers related molecules


MMs00000482
ACDBLOCKS-ZINC02384178