ENAMINE-ZINC03278505

MMsINC code: MMs01346636

• Type: Neutral
• Formula: C₂₂H₂₅ClN₂O₂
• SMILES: Clc1ccccc1C(=O)NC(CC(=O)NC1CCCCC1)c1ccccc1
• InChI: InChI=1/C22H25ClN2O2/c23-19-14-8-7-13-18(19)22(27)25-20(16-9-3-1-4-10-16)15-21(26)24-17-11-5-2-6-12-17/h1,3-4,7-10,13-14,17,20H,2,5-6,11-12,15H2,(H,24,26)(H,25,27)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=63.6925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.907 g/mol
• logS: -5.55883
• SlogP: 4.7456
• Reactive groups: 0

Topological Properties

• Globularity: 0.11111
• Sterimol/B1: 2.39948
• Sterimol/B2: 3.29542
• Sterimol/B3: 5.35138
• Sterimol/B4: 11.2461
• Sterimol/L: 15.4435

Surface and Volume Properties

• Accessible surface: 679.167
• Positive charged surface: 410.452
• Negative charged surface: 268.715
• Volume: 374
• Hydrophobic surface: 629.766
• Hydrophilic surface: 49.401

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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