NCID-ZINC01570241

MMsINC code: MMs02230632

• Type: Neutral
• Formula: C₁₇H₂₄N₄O₂
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(N)CC(C)C
• InChI: InChI=1/C17H24N4O2/c1-10(2)7-13(18)17(23)21-15(16(19)22)8-11-9-20-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,20H,7-8,18H2,1-2H3,(H2,19,22)(H,21,23)/t13-,15+/m1/s1

Potential Energy
Epot(MMFF94)=72.1753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.405 g/mol
• logS: -3.41172
• SlogP: 1.05387
• Reactive groups: 0

Topological Properties

• Globularity: 0.163196
• Sterimol/B1: 2.4239
• Sterimol/B2: 4.35722
• Sterimol/B3: 4.62811
• Sterimol/B4: 7.23646
• Sterimol/L: 13.3214

Surface and Volume Properties

• Accessible surface: 537.324
• Positive charged surface: 351.636
• Negative charged surface: 182.585
• Volume: 316.75
• Hydrophobic surface: 280.698
• Hydrophilic surface: 256.626

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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