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IBS-ZINC06661210

 MMsINC code: MMs01961650
Type: Neutral
Formula: C21H25N3O
SMILES:   o1c(nnc1CN(Cc1ccccc1)CCCC)-c1ccc(cc1)C
InChI:   InChI=1/C21H25N3O/c1-3-4-14-24(15-18-8-6-5-7-9-18)16-20-22-23-21(25-20)19-12-10-17(2)11-13-19/h5-13H,3-4,14-16H2,1-2H3

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Potential Energy
Epot(MMFF94)=90.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -6.3412  SlogP: 5.38012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609896  Sterimol/B1: 2.11634  Sterimol/B2: 2.96883  Sterimol/B3: 4.47901
  Sterimol/B4: 10.1502  Sterimol/L: 17.3367 
 
 Surface and Volume Properties
  Accessible surface: 648.394  Positive charged surface: 406.797  Negative charged surface: 241.597  Volume: 350.875
  Hydrophobic surface: 552.66  Hydrophilic surface: 95.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01961651
IBS-ZINC06661210