ENAMINE-ZINC05262560

MMsINC code: MMs01603913

• Type: Neutral
• Formula: C₂₂H₂₅N₃O₃
• SMILES: O=C1N(CC(=O)NC(CCC)c2ccccc2)C(=O)NC1(C)c1ccccc1
• InChI: InChI=1/C22H25N3O3/c1-3-10-18(16-11-6-4-7-12-16)23-19(26)15-25-20(27)22(2,24-21(25)28)17-13-8-5-9-14-17/h4-9,11-14,18H,3,10,15H2,1-2H3,(H,23,26)(H,24,28)/t18-,22-/m1/s1

Potential Energy
Epot(MMFF94)=64.4578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.46 g/mol
• logS: -5.11427
• SlogP: 3.5182
• Reactive groups: 0

Topological Properties

• Globularity: 0.0854066
• Sterimol/B1: 2.0288
• Sterimol/B2: 4.05981
• Sterimol/B3: 4.19167
• Sterimol/B4: 8.12342
• Sterimol/L: 18.8854

Surface and Volume Properties

• Accessible surface: 665.054
• Positive charged surface: 397.137
• Negative charged surface: 267.917
• Volume: 374.375
• Hydrophobic surface: 521.589
• Hydrophilic surface: 143.465

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