CHEMDIV-ZINC04057497

MMsINC code: MMs00924521

• Type: Neutral
• Formula: C₂₃H₂₅ClN₄O₂
• SMILES: Clc1ccc(cc1)-c1oc(C)c(n1)CN1CC(CCC1)C(=O)NCc1cccnc1
• InChI: InChI=1/C23H25ClN4O2/c1-16-21(27-23(30-16)18-6-8-20(24)9-7-18)15-28-11-3-5-19(14-28)22(29)26-13-17-4-2-10-25-12-17/h2,4,6-10,12,19H,3,5,11,13-15H2,1H3,(H,26,29)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=67.0276 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.932 g/mol
• logS: -4.94831
• SlogP: 4.75962
• Reactive groups: 0

Topological Properties

• Globularity: 0.0456441
• Sterimol/B1: 2.34154
• Sterimol/B2: 2.86129
• Sterimol/B3: 4.69406
• Sterimol/B4: 8.38136
• Sterimol/L: 22.6133

Surface and Volume Properties

• Accessible surface: 740.243
• Positive charged surface: 473.979
• Negative charged surface: 266.264
• Volume: 403.625
• Hydrophobic surface: 654.655
• Hydrophilic surface: 85.588

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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