ENAMINE-ZINC03519336

MMsINC code: MMs01487955

• Type: Neutral
• Formula: C₂₄H₂₅N₃O₃
• SMILES: O=C1N(CC(=O)NC2CCCc3c2cccc3)C(=O)NC12CCCc1c2cccc1
• InChI: InChI=1/C24H25N3O3/c28-21(25-20-13-5-9-16-7-1-3-11-18(16)20)15-27-22(29)24(26-23(27)30)14-6-10-17-8-2-4-12-19(17)24/h1-4,7-8,11-12,20H,5-6,9-10,13-15H2,(H,25,28)(H,26,30)/t20-,24-/m0/s1

Potential Energy
Epot(MMFF94)=67.5207 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.482 g/mol
• logS: -5.54458
• SlogP: 3.37074
• Reactive groups: 0

Topological Properties

• Globularity: 0.112206
• Sterimol/B1: 2.45538
• Sterimol/B2: 2.67575
• Sterimol/B3: 6.23072
• Sterimol/B4: 8.29836
• Sterimol/L: 16.0168

Surface and Volume Properties

• Accessible surface: 649.016
• Positive charged surface: 417.236
• Negative charged surface: 231.78
• Volume: 384.5
• Hydrophobic surface: 538.256
• Hydrophilic surface: 110.76

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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