ENAMINE-ZINC03593566

MMsINC code: MMs01519458

• Type: Neutral
• Formula: C₁₇H₂₂ClN₃O₃
• SMILES: Clc1ccccc1C1(NC(=O)N(CC(=O)NC(CCC)C)C1=O)C
• InChI: InChI=1/C17H22ClN3O3/c1-4-7-11(2)19-14(22)10-21-15(23)17(3,20-16(21)24)12-8-5-6-9-13(12)18/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,19,22)(H,20,24)/t11-,17-/m0/s1

Potential Energy
Epot(MMFF94)=55.0053 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.834 g/mol
• logS: -4.40787
• SlogP: 2.7233
• Reactive groups: 0

Topological Properties

• Globularity: 0.157329
• Sterimol/B1: 3.02049
• Sterimol/B2: 4.13939
• Sterimol/B3: 5.95559
• Sterimol/B4: 6.15111
• Sterimol/L: 14.5738

Surface and Volume Properties

• Accessible surface: 598.528
• Positive charged surface: 363.747
• Negative charged surface: 234.782
• Volume: 325.75
• Hydrophobic surface: 428.478
• Hydrophilic surface: 170.05

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