ANALYTICONDISCOVERY-ZINC04222213

MMsINC code: MMs00030647

• Type: Neutral
• Formula: C₂₆H₂₃ClN₄O₄
• SMILES: Clc1cc(-c2cc3c(NC(=O)C4N(CCC(NC(=O)c5ccncc5)C4)C3=O)cc2)c(OC)cc1
• InChI: InChI=1/C26H23ClN4O4/c1-35-23-5-3-17(27)13-19(23)16-2-4-21-20(12-16)26(34)31-11-8-18(14-22(31)25(33)30-21)29-24(32)15-6-9-28-10-7-15/h2-7,9-10,12-13,18,22H,8,11,14H2,1H3,(H,29,32)(H,30,33)/t18-,22-/m0/s1

Potential Energy
Epot(MMFF94)=133.127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.947 g/mol
• logS: -6.22171
• SlogP: 3.7659
• Reactive groups: 0

Topological Properties

• Globularity: 0.0664486
• Sterimol/B1: 2.34186
• Sterimol/B2: 3.9654
• Sterimol/B3: 5.25442
• Sterimol/B4: 8.25741
• Sterimol/L: 21.9665

Surface and Volume Properties

• Accessible surface: 757.114
• Positive charged surface: 469.75
• Negative charged surface: 282.65
• Volume: 438.375
• Hydrophobic surface: 613.98
• Hydrophilic surface: 143.134

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0