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ENAMINE-ZINC06315856

 MMsINC code: MMs01661424
Type: Neutral
Formula: C18H20N4O3
SMILES:   O=C1N(CCCC(=O)NCCCn2ccnc2)C(=O)c2c1cccc2
InChI:   InChI=1/C18H20N4O3/c23-16(20-8-4-10-21-12-9-19-13-21)7-3-11-22-17(24)14-5-1-2-6-15(14)18(22)25/h1-2,5-6,9,12-13H,3-4,7-8,10-11H2,(H,20,23)

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Potential Energy
Epot(MMFF94)=25.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -2.68533  SlogP: 1.7322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319525  Sterimol/B1: 2.22204  Sterimol/B2: 3.41189  Sterimol/B3: 4.60787
  Sterimol/B4: 4.78322  Sterimol/L: 21.6441 
 
 Surface and Volume Properties
  Accessible surface: 635.331  Positive charged surface: 431.148  Negative charged surface: 204.184  Volume: 327.75
  Hydrophobic surface: 473.865  Hydrophilic surface: 161.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.