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ENAMINE-ZINC03167972

 MMsINC code: MMs01293272
Type: Tautomer
Formula: C20H26N2
SMILES:   N(CN(C(C)C1CC1)Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C20H26N2/c1-16-8-12-20(13-9-16)21-15-22(17(2)19-10-11-19)14-18-6-4-3-5-7-18/h3-9,12-13,17,19,21H,10-11,14-15H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -3.98247  SlogP: 4.93152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149788  Sterimol/B1: 2.33696  Sterimol/B2: 5.11089  Sterimol/B3: 5.59082
  Sterimol/B4: 6.2907  Sterimol/L: 15.3216 
 
 Surface and Volume Properties
  Accessible surface: 567.641  Positive charged surface: 361.25  Negative charged surface: 206.391  Volume: 328.625
  Hydrophobic surface: 497.763  Hydrophilic surface: 69.878
 
 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:


MMs01293271
ENAMINE-ZINC03167972