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MAYBRIDGE-ZINC00146499

 MMsINC code: MMs02140713
Type: Neutral
Formula: C17H22N4O2
SMILES:   o1nc(C)c(NC(=O)N2CCN(CC2)Cc2ccccc2)c1C
InChI:   InChI=1/C17H22N4O2/c1-13-16(14(2)23-19-13)18-17(22)21-10-8-20(9-11-21)12-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=91.2877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.389 g/mol  logS: -2.40996  SlogP: 2.90754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573074  Sterimol/B1: 2.61386  Sterimol/B2: 2.67714  Sterimol/B3: 4.40859
  Sterimol/B4: 6.99518  Sterimol/L: 16.3279 
 
 Surface and Volume Properties
  Accessible surface: 573.786  Positive charged surface: 383.977  Negative charged surface: 189.809  Volume: 307.625
  Hydrophobic surface: 519.509  Hydrophilic surface: 54.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02140714
MAYBRIDGE-ZINC00146499