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ENAMINE-ZINC03215894

 MMsINC code: MMs01309940
Type: Neutral
Formula: C21H21N6O3+
SMILES:   O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)Nc1ccc(Nc2ccccc2)cc1)C
InChI:   InChI=1/C21H20N6O3/c1-25-19-18(20(29)26(2)21(25)30)27(13-22-19)12-17(28)24-16-10-8-15(9-11-16)23-14-6-4-3-5-7-14/h3-11,13,23H,12H2,1-2H3,(H,24,28)/p+1

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Potential Energy
Epot(MMFF94)=50.1391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.438 g/mol  logS: -4.28069  SlogP: 2.5927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132416  Sterimol/B1: 2.19184  Sterimol/B2: 4.83114  Sterimol/B3: 5.58353
  Sterimol/B4: 7.04979  Sterimol/L: 18.3125 
 
 Surface and Volume Properties
  Accessible surface: 665.682  Positive charged surface: 465.774  Negative charged surface: 199.908  Volume: 380.125
  Hydrophobic surface: 496.309  Hydrophilic surface: 169.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01309941
ENAMINE-ZINC03215894