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PUBCHEM-ZINC03624566

 MMsINC code: MMs03025411
Type: Ionized
Formula: C18H22N+
SMILES:   [NH2+](C(C)C)C1Cc2c(Cc3c1cccc3)cccc2
InChI:   InChI=1/C18H21N/c1-13(2)19-18-12-15-8-4-3-7-14(15)11-16-9-5-6-10-17(16)18/h3-10,13,18-19H,11-12H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.381 g/mol  logS: -4.05566  SlogP: 2.94184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15942  Sterimol/B1: 2.25698  Sterimol/B2: 4.62058  Sterimol/B3: 5.01281
  Sterimol/B4: 6.91213  Sterimol/L: 13.1813 
 
 Surface and Volume Properties
  Accessible surface: 502.051  Positive charged surface: 320.553  Negative charged surface: 181.498  Volume: 282
  Hydrophobic surface: 449.612  Hydrophilic surface: 52.439
 
 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:


MMs03025410
PUBCHEM-ZINC03624566