ASINEX-ZINC04902354

MMsINC code: MMs00399344

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₃
• SMILES: O=C(NC(Cc1ccccc1)C(=O)N)C(NC(=O)C)CC(C)C
• InChI: InChI=1/C17H25N3O3/c1-11(2)9-15(19-12(3)21)17(23)20-14(16(18)22)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H2,18,22)(H,19,21)(H,20,23)/t14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=84.732 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.405 g/mol
• logS: -3.61039
• SlogP: 0.74997
• Reactive groups: 0

Topological Properties

• Globularity: 0.208067
• Sterimol/B1: 1.969
• Sterimol/B2: 4.22482
• Sterimol/B3: 6.3338
• Sterimol/B4: 7.07334
• Sterimol/L: 12.1122

Surface and Volume Properties

• Accessible surface: 577.516
• Positive charged surface: 365.845
• Negative charged surface: 211.671
• Volume: 321
• Hydrophobic surface: 384.259
• Hydrophilic surface: 193.257

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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