ASINEX-ZINC01379351

MMsINC code: MMs00252001

• Type: Neutral
• Formula: C₁₉H₂₆ClN₃O₂
• SMILES: Clc1ccccc1CNC(=O)C1N(CCC1)C(=O)NC1CCCCC1
• InChI: InChI=1/C19H26ClN3O2/c20-16-10-5-4-7-14(16)13-21-18(24)17-11-6-12-23(17)19(25)22-15-8-2-1-3-9-15/h4-5,7,10,15,17H,1-3,6,8-9,11-13H2,(H,21,24)(H,22,25)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=31.6768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.889 g/mol
• logS: -4.19662
• SlogP: 3.7293
• Reactive groups: 0

Topological Properties

• Globularity: 0.0590806
• Sterimol/B1: 2.94891
• Sterimol/B2: 4.29332
• Sterimol/B3: 4.37278
• Sterimol/B4: 6.53198
• Sterimol/L: 18.8501

Surface and Volume Properties

• Accessible surface: 649.265
• Positive charged surface: 433.557
• Negative charged surface: 215.709
• Volume: 350.125
• Hydrophobic surface: 589.317
• Hydrophilic surface: 59.948

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