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NCID-ZINC01667016

 MMsINC code: MMs02303126
Type: Tautomer
Formula: C18H23N
SMILES:   N(C(Cc1ccccc1)c1ccccc1)CC(C)C
InChI:   InChI=1/C18H23N/c1-15(2)14-19-18(17-11-7-4-8-12-17)13-16-9-5-3-6-10-16/h3-12,15,18-19H,13-14H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.389 g/mol  logS: -3.6855  SlogP: 4.31147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192886  Sterimol/B1: 2.26747  Sterimol/B2: 2.49581  Sterimol/B3: 4.81553
  Sterimol/B4: 8.55429  Sterimol/L: 14.0394 
 
 Surface and Volume Properties
  Accessible surface: 529.995  Positive charged surface: 335.894  Negative charged surface: 194.101  Volume: 289.5
  Hydrophobic surface: 491.852  Hydrophilic surface: 38.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs02303125
NCID-ZINC01667016