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IBS-ZINC00577475

 MMsINC code: MMs01755332
Type: Neutral
Formula: C18H23N3O3
SMILES:   OC(=O)CCC(=O)Nc1cc2nc(n(c2cc1)C1CCCCC1)C
InChI:   InChI=1/C18H23N3O3/c1-12-19-15-11-13(20-17(22)9-10-18(23)24)7-8-16(15)21(12)14-5-3-2-4-6-14/h7-8,11,14H,2-6,9-10H2,1H3,(H,20,22)(H,23,24)

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Potential Energy
Epot(MMFF94)=38.9909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -3.12379  SlogP: 3.74872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04478  Sterimol/B1: 2.34759  Sterimol/B2: 3.21506  Sterimol/B3: 4.13201
  Sterimol/B4: 8.08268  Sterimol/L: 17.5769 
 
 Surface and Volume Properties
  Accessible surface: 591.964  Positive charged surface: 402.267  Negative charged surface: 189.697  Volume: 318.625
  Hydrophobic surface: 423.718  Hydrophilic surface: 168.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01755333
IBS-ZINC00577475