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PUBCHEM-ZINC05724130

 MMsINC code: MMs03359819
Type: Neutral
Formula: C19H26N4O3
SMILES:   Oc1c(\C=N\NC(=O)NC23CC4CC(C2)CC(C3)C4)c(cnc1C)CO
InChI:   InChI=1/C19H26N4O3/c1-11-17(25)16(15(10-24)8-20-11)9-21-23-18(26)22-19-5-12-2-13(6-19)4-14(3-12)7-19/h8-9,12-14,24-25H,2-7,10H2,1H3,(H2,22,23,26)/b21-9+/t12-,13+,14-,19-

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Potential Energy
Epot(MMFF94)=81.7002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.442 g/mol  logS: -2.90227  SlogP: 2.45622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512865  Sterimol/B1: 2.0909  Sterimol/B2: 3.58543  Sterimol/B3: 3.6902
  Sterimol/B4: 8.0341  Sterimol/L: 16.7924 
 
 Surface and Volume Properties
  Accessible surface: 604.6  Positive charged surface: 475.349  Negative charged surface: 129.251  Volume: 338.375
  Hydrophobic surface: 442.893  Hydrophilic surface: 161.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.