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IFLAB-ZINC04248454

 MMsINC code: MMs02029097
Type: Neutral
Formula: C18H21N3O3
SMILES:   OC(=O)C1CC=CCC1C(=O)NCCc1nc2n(c1)C=CC(=C2)C
InChI:   InChI=1/C18H21N3O3/c1-12-7-9-21-11-13(20-16(21)10-12)6-8-19-17(22)14-4-2-3-5-15(14)18(23)24/h2-3,7,9-11,14-15H,4-6,8H2,1H3,(H,19,22)(H,23,24)/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=44.8486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -1.23394  SlogP: 2.09637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521953  Sterimol/B1: 2.43432  Sterimol/B2: 3.99608  Sterimol/B3: 5.11418
  Sterimol/B4: 5.12684  Sterimol/L: 18.9918 
 
 Surface and Volume Properties
  Accessible surface: 599.622  Positive charged surface: 392.686  Negative charged surface: 206.936  Volume: 315
  Hydrophobic surface: 432.562  Hydrophilic surface: 167.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02029098
IFLAB-ZINC04248454