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CHEMDIV-ZINC04130728

 MMsINC code: MMs00928394
Type: Neutral
Formula: C19H21N5O4
SMILES:   O1CCCC1CN1C(=O)c2c(N(CC(=O)Nc3[nH]nc(c3)C)C1=O)cccc2
InChI:   InChI=1/C19H21N5O4/c1-12-9-16(22-21-12)20-17(25)11-23-15-7-3-2-6-14(15)18(26)24(19(23)27)10-13-5-4-8-28-13/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H2,20,21,22,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=84.0923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.408 g/mol  logS: -3.47806  SlogP: 1.91802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126574  Sterimol/B1: 2.12535  Sterimol/B2: 3.13802  Sterimol/B3: 5.93482
  Sterimol/B4: 9.07278  Sterimol/L: 17.3153 
 
 Surface and Volume Properties
  Accessible surface: 635.66  Positive charged surface: 425.457  Negative charged surface: 210.203  Volume: 347.25
  Hydrophobic surface: 485.355  Hydrophilic surface: 150.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.