ENAMINE-ZINC02664001

MMsINC code: MMs01284078

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₃
• SMILES: O=C1N(CC(=O)NC2CCCCC2)C(=O)NC1(c1ccccc1)c1ccccc1
• InChI: InChI=1/C23H25N3O3/c27-20(24-19-14-8-3-9-15-19)16-26-21(28)23(25-22(26)29,17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,19H,3,8-9,14-16H2,(H,24,27)(H,25,29)

Potential Energy
Epot(MMFF94)=65.8511 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.471 g/mol
• logS: -5.214
• SlogP: 3.2424
• Reactive groups: 0

Topological Properties

• Globularity: 0.099607
• Sterimol/B1: 2.14197
• Sterimol/B2: 3.52195
• Sterimol/B3: 5.06107
• Sterimol/B4: 8.65988
• Sterimol/L: 17.9312

Surface and Volume Properties

• Accessible surface: 665.422
• Positive charged surface: 416.132
• Negative charged surface: 249.29
• Volume: 377
• Hydrophobic surface: 559.626
• Hydrophilic surface: 105.796

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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