PUBCHEM-ZINC06457674

MMsINC code: MMs03743898

• Type: Neutral
• Formula: C₁₉H₂₀N₄O₃
• SMILES: o1cccc1C1n2nc(nc2NC(=C1)c1ccc(OC)cc1)CCCO
• InChI: InChI=1/C19H20N4O3/c1-25-14-8-6-13(7-9-14)15-12-16(17-4-3-11-26-17)23-19(20-15)21-18(22-23)5-2-10-24/h3-4,6-9,11-12,16,24H,2,5,10H2,1H3,(H,20,21,22)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=83.4925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.394 g/mol
• logS: -4.19963
• SlogP: 2.95607
• Reactive groups: 0

Topological Properties

• Globularity: 0.0351687
• Sterimol/B1: 3.47061
• Sterimol/B2: 3.83208
• Sterimol/B3: 4.00795
• Sterimol/B4: 8.35871
• Sterimol/L: 19.8242

Surface and Volume Properties

• Accessible surface: 645.773
• Positive charged surface: 428.827
• Negative charged surface: 216.946
• Volume: 333
• Hydrophobic surface: 505.897
• Hydrophilic surface: 139.876

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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