ASINEX-ZINC01346836

MMsINC code: MMs00242055

• Type: Neutral
• Formula: C₁₉H₂₀ClN₃O₂
• SMILES: Clc1cc(NC(=O)N2CCCC2C(=O)Nc2ccc(cc2)C)ccc1
• InChI: InChI=1/C19H20ClN3O2/c1-13-7-9-15(10-8-13)21-18(24)17-6-3-11-23(17)19(25)22-16-5-2-4-14(20)12-16/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,21,24)(H,22,25)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=95.3987 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.841 g/mol
• logS: -5.07922
• SlogP: 4.28342
• Reactive groups: 0

Topological Properties

• Globularity: 0.0880236
• Sterimol/B1: 3.06094
• Sterimol/B2: 4.2635
• Sterimol/B3: 4.93819
• Sterimol/B4: 8.53508
• Sterimol/L: 15.3951

Surface and Volume Properties

• Accessible surface: 638.738
• Positive charged surface: 370.792
• Negative charged surface: 267.946
• Volume: 335.5
• Hydrophobic surface: 587.229
• Hydrophilic surface: 51.509

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