PUBCHEM-ZINC02466084

MMsINC code: MMs02888431

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₃
• SMILES: O=C(NC(=O)NCc1ccccc1)C(NC(=O)C)CCCCC
• InChI: InChI=1/C17H25N3O3/c1-3-4-6-11-15(19-13(2)21)16(22)20-17(23)18-12-14-9-7-5-8-10-14/h5,7-10,15H,3-4,6,11-12H2,1-2H3,(H,19,21)(H2,18,20,22,23)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=39.9687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.405 g/mol
• logS: -4.01411
• SlogP: 2.3638
• Reactive groups: 0

Topological Properties

• Globularity: 0.0441867
• Sterimol/B1: 2.28042
• Sterimol/B2: 3.13086
• Sterimol/B3: 3.90752
• Sterimol/B4: 9.67596
• Sterimol/L: 18.036

Surface and Volume Properties

• Accessible surface: 632.53
• Positive charged surface: 428.186
• Negative charged surface: 204.343
• Volume: 323.625
• Hydrophobic surface: 480.865
• Hydrophilic surface: 151.665

Pharmacophoric Properties

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