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NCID-ZINC01666006

 MMsINC code: MMs02302128
Type: Tautomer
Formula: C18H23N
SMILES:   N(C(Cc1ccccc1)c1ccccc1)(CC)CC
InChI:   InChI=1/C18H23N/c1-3-19(4-2)18(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h5-14,18H,3-4,15H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=259.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.389 g/mol  logS: -3.74012  SlogP: 4.40767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268254  Sterimol/B1: 2.32886  Sterimol/B2: 2.47855  Sterimol/B3: 6.11773
  Sterimol/B4: 6.64747  Sterimol/L: 14.2184 
 
 Surface and Volume Properties
  Accessible surface: 490.714  Positive charged surface: 311.847  Negative charged surface: 178.866  Volume: 279.625
  Hydrophobic surface: 455.036  Hydrophilic surface: 35.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02302127
NCID-ZINC01666006