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ANALYTICONDISCOVERY-ZINC04260850

 MMsINC code: MMs00034833
Type: Neutral
Formula: C19H25N5O4
SMILES:   O1C2C(OCC2OC(=O)NCc2ccccc2)C(n2nnc(c2)CN(C)C)C1
InChI:   InChI=1/C19H25N5O4/c1-23(2)9-14-10-24(22-21-14)15-11-26-18-16(12-27-17(15)18)28-19(25)20-8-13-6-4-3-5-7-13/h3-7,10,15-18H,8-9,11-12H2,1-2H3,(H,20,25)/t15-,16+,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=75.0458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.44 g/mol  logS: -1.85981  SlogP: 1.6017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357842  Sterimol/B1: 3.14779  Sterimol/B2: 3.30634  Sterimol/B3: 4.35297
  Sterimol/B4: 6.84733  Sterimol/L: 21.4501 
 
 Surface and Volume Properties
  Accessible surface: 689.562  Positive charged surface: 499.693  Negative charged surface: 189.87  Volume: 363.75
  Hydrophobic surface: 538.575  Hydrophilic surface: 150.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00034834
ANALYTICONDISCOVERY-ZINC04260850