CHEMBLOCK-ZINC04149493

MMsINC code: MMs00544030

• Type: Tautomer
• Formula: C₂₃H₂₅ClN₂O₃
• SMILES: Clc1ccc(cc1)/C(/O)=C/1\C(N(CCN(CC)CC)C(=O)C\1=O)c1ccccc1
• InChI: InChI=1/C23H25ClN2O3/c1-3-25(4-2)14-15-26-20(16-8-6-5-7-9-16)19(22(28)23(26)29)21(27)17-10-12-18(24)13-11-17/h5-13,20,27H,3-4,14-15H2,1-2H3/b21-19+/t20-/m0/s1

Potential Energy
Epot(MMFF94)=94.2763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.917 g/mol
• logS: -5.1492
• SlogP: 4.199
• Reactive groups: 1

Topological Properties

• Globularity: 0.145749
• Sterimol/B1: 2.31418
• Sterimol/B2: 3.89765
• Sterimol/B3: 6.44573
• Sterimol/B4: 7.53788
• Sterimol/L: 18.4468

Surface and Volume Properties

• Accessible surface: 691.223
• Positive charged surface: 397.151
• Negative charged surface: 294.072
• Volume: 397
• Hydrophobic surface: 553.278
• Hydrophilic surface: 137.945

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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