PUBCHEM-ZINC04763438

MMsINC code: MMs03167918

• Type: Neutral
• Formula: C₁₇H₂₄N₄O₂
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(N)C(CC)C
• InChI: InChI=1/C17H24N4O2/c1-3-10(2)15(18)17(23)21-14(16(19)22)8-11-9-20-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,20H,3,8,18H2,1-2H3,(H2,19,22)(H,21,23)/t10-,14+,15-/m1/s1

Potential Energy
Epot(MMFF94)=88.5503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.405 g/mol
• logS: -3.09827
• SlogP: 1.05387
• Reactive groups: 0

Topological Properties

• Globularity: 0.127379
• Sterimol/B1: 3.00959
• Sterimol/B2: 4.43063
• Sterimol/B3: 5.5162
• Sterimol/B4: 7.28963
• Sterimol/L: 14.0351

Surface and Volume Properties

• Accessible surface: 533.716
• Positive charged surface: 350.478
• Negative charged surface: 180.174
• Volume: 312.875
• Hydrophobic surface: 308.741
• Hydrophilic surface: 224.975

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1