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ENAMINE-ZINC00045135

 MMsINC code: MMs01222461
Type: Tautomer
Formula: C21H27N3
SMILES:   N(/N1CCN(CC1)Cc1ccccc1)=C\c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H27N3/c1-18(2)21-10-8-19(9-11-21)16-22-24-14-12-23(13-15-24)17-20-6-4-3-5-7-20/h3-11,16,18H,12-15,17H2,1-2H3/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.468 g/mol  logS: -4.57762  SlogP: 4.2281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339915  Sterimol/B1: 2.41423  Sterimol/B2: 3.39226  Sterimol/B3: 4.79096
  Sterimol/B4: 5.4713  Sterimol/L: 20.1258 
 
 Surface and Volume Properties
  Accessible surface: 640.781  Positive charged surface: 455.755  Negative charged surface: 185.026  Volume: 351.75
  Hydrophobic surface: 573.961  Hydrophilic surface: 66.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01222460
ENAMINE-ZINC00045135