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NCID-ZINC01625219

 MMsINC code: MMs02272033
Type: Neutral
Formula: C21H20N6O2
SMILES:   O=C1NC(=Nc2ncn(c12)CCNCc1ccccc1)NC(=O)c1ccccc1
InChI:   InChI=1/C21H20N6O2/c28-19(16-9-5-2-6-10-16)25-21-24-18-17(20(29)26-21)27(14-23-18)12-11-22-13-15-7-3-1-4-8-15/h1-10,14,22H,11-13H2,(H2,24,25,26,28,29)

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Potential Energy
Epot(MMFF94)=39.6631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.431 g/mol  logS: -4.68513  SlogP: 2.3666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161708  Sterimol/B1: 3.26948  Sterimol/B2: 3.33624  Sterimol/B3: 3.39525
  Sterimol/B4: 6.71592  Sterimol/L: 22.8973 
 
 Surface and Volume Properties
  Accessible surface: 679.742  Positive charged surface: 420.559  Negative charged surface: 259.183  Volume: 366.25
  Hydrophobic surface: 501.747  Hydrophilic surface: 177.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02272034
NCID-ZINC01625219