IBS-ZINC04812311

MMsINC code: MMs01895891

• Type: Neutral
• Formula: C₂₃H₂₅ClN₂O₃
• SMILES: Clc1ccc(cc1)C(=O)C1C(N(CCCN(C)C)C(=O)C1=O)c1ccc(cc1)C
• InChI: InChI=1/C23H25ClN2O3/c1-15-5-7-16(8-6-15)20-19(21(27)17-9-11-18(24)12-10-17)22(28)23(29)26(20)14-4-13-25(2)3/h5-12,19-20H,4,13-14H2,1-3H3/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=77.8307 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.917 g/mol
• logS: -5.06881
• SlogP: 3.64712
• Reactive groups: 0

Topological Properties

• Globularity: 0.131269
• Sterimol/B1: 1.97312
• Sterimol/B2: 3.31246
• Sterimol/B3: 5.75318
• Sterimol/B4: 11.0146
• Sterimol/L: 18.6464

Surface and Volume Properties

• Accessible surface: 702.653
• Positive charged surface: 410.799
• Negative charged surface: 291.854
• Volume: 398
• Hydrophobic surface: 605.232
• Hydrophilic surface: 97.421

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