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IBS-ZINC04909589

 MMsINC code: MMs01907505
Type: Tautomer
Formula: C23H26N2
SMILES:   [nH]1c(-c2cc(ccc2C)C)c(nc1C1CCCCC1)-c1ccccc1
InChI:   InChI=1/C23H26N2/c1-16-13-14-17(2)20(15-16)22-21(18-9-5-3-6-10-18)24-23(25-22)19-11-7-4-8-12-19/h3,5-6,9-10,13-15,19H,4,7-8,11-12H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.475 g/mol  logS: -7.56675  SlogP: 6.40824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142885  Sterimol/B1: 2.27744  Sterimol/B2: 2.44739  Sterimol/B3: 5.88928
  Sterimol/B4: 10.6455  Sterimol/L: 14.5052 
 
 Surface and Volume Properties
  Accessible surface: 618.644  Positive charged surface: 426.782  Negative charged surface: 191.861  Volume: 355
  Hydrophobic surface: 598.281  Hydrophilic surface: 20.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01907504
IBS-ZINC04909589