ANALYTICONDISCOVERY-ZINC04147161

MMsINC code: MMs00028941

• Type: Neutral
• Formula: C₂₈H₃₂N₄O₆
• SMILES: O1CCN(CC1)c1cc(OC2C=C(CC(O)C2O)C(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)N)ccc1
• InChI: InChI=1/C28H32N4O6/c29-27(35)23(12-18-16-30-22-7-2-1-6-21(18)22)31-28(36)17-13-24(33)26(34)25(14-17)38-20-5-3-4-19(15-20)32-8-10-37-11-9-32/h1-7,14-16,23-26,30,33-34H,8-13H2,(H2,29,35)(H,31,36)/t23-,24-,25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=197.564 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.586 g/mol
• logS: -4.36564
• SlogP: 1.01657
• Reactive groups: 0

Topological Properties

• Globularity: 0.178264
• Sterimol/B1: 3.08178
• Sterimol/B2: 4.07526
• Sterimol/B3: 8.20574
• Sterimol/B4: 8.37609
• Sterimol/L: 18.202

Surface and Volume Properties

• Accessible surface: 820.187
• Positive charged surface: 547.804
• Negative charged surface: 268.16
• Volume: 482.625
• Hydrophobic surface: 540.897
• Hydrophilic surface: 279.29

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0