ENAMINE-ZINC04516018

MMsINC code: MMs01545100

• Type: Neutral
• Formula: C₁₉H₂₄ClN₃O₃
• SMILES: Clc1ccccc1C(NC(=O)CN1C(=O)C2(NC1=O)CCCCC2C)C
• InChI: InChI=1/C19H24ClN3O3/c1-12-7-5-6-10-19(12)17(25)23(18(26)22-19)11-16(24)21-13(2)14-8-3-4-9-15(14)20/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3,(H,21,24)(H,22,26)/t12-,13-,19+/m0/s1

Potential Energy
Epot(MMFF94)=44.2159 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.872 g/mol
• logS: -4.70937
• SlogP: 3.1134
• Reactive groups: 0

Topological Properties

• Globularity: 0.0692433
• Sterimol/B1: 2.13849
• Sterimol/B2: 3.40964
• Sterimol/B3: 4.58199
• Sterimol/B4: 7.1991
• Sterimol/L: 17.8667

Surface and Volume Properties

• Accessible surface: 619.501
• Positive charged surface: 357.7
• Negative charged surface: 261.801
• Volume: 352.25
• Hydrophobic surface: 476.453
• Hydrophilic surface: 143.048

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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