IBS-ZINC04937825

MMsINC code: MMs01908427

• Type: Neutral
• Formula: C₂₃H₂₅ClN₂O₃
• SMILES: Clc1ccc(cc1)C1N(CCN(CC)CC)C(=O)C(=O)C1C(=O)c1ccccc1
• InChI: InChI=1/C23H25ClN2O3/c1-3-25(4-2)14-15-26-20(16-10-12-18(24)13-11-16)19(22(28)23(26)29)21(27)17-8-6-5-7-9-17/h5-13,19-20H,3-4,14-15H2,1-2H3/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=82.1822 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.917 g/mol
• logS: -5.04754
• SlogP: 3.7288
• Reactive groups: 0

Topological Properties

• Globularity: 0.110564
• Sterimol/B1: 2.80044
• Sterimol/B2: 5.48932
• Sterimol/B3: 6.03721
• Sterimol/B4: 7.71695
• Sterimol/L: 17.2334

Surface and Volume Properties

• Accessible surface: 693.348
• Positive charged surface: 373.016
• Negative charged surface: 320.332
• Volume: 395.125
• Hydrophobic surface: 556.971
• Hydrophilic surface: 136.377

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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