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NCID-ZINC01662804

 MMsINC code: MMs02299487
Type: Neutral
Formula: C18H22N4O3
SMILES:   O=C1NC(=NC(N)=C1C(CCc1ccc(cc1)C(OCC)=O)C=C)N
InChI:   InChI=1/C18H22N4O3/c1-3-12(14-15(19)21-18(20)22-16(14)23)8-5-11-6-9-13(10-7-11)17(24)25-4-2/h3,6-7,9-10,12H,1,4-5,8H2,2H3,(H5,19,20,21,22,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=16.3226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.399 g/mol  logS: -4.91611  SlogP: 1.21287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836912  Sterimol/B1: 3.52465  Sterimol/B2: 3.61745  Sterimol/B3: 4.76772
  Sterimol/B4: 7.23494  Sterimol/L: 18.479 
 
 Surface and Volume Properties
  Accessible surface: 634.247  Positive charged surface: 426.813  Negative charged surface: 207.434  Volume: 330.125
  Hydrophobic surface: 324.889  Hydrophilic surface: 309.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.