ANALYTICONDISCOVERY-ZINC05399769

MMsINC code: MMs00036377

• Type: Neutral
• Formula: C₃₀H₃₂N₆O₄
• SMILES: O1C2C(OCC2n2nnc(c2)CN(Cc2ccccc2)C)C(NC(=O)Nc2ccc(Oc3ccccc3)cc2)C1
• InChI: InChI=1/C30H32N6O4/c1-35(16-21-8-4-2-5-9-21)17-23-18-36(34-33-23)27-20-39-28-26(19-38-29(27)28)32-30(37)31-22-12-14-25(15-13-22)40-24-10-6-3-7-11-24/h2-15,18,26-29H,16-17,19-20H2,1H3,(H2,31,32,37)/t26-,27-,28+,29+/m0/s1

Potential Energy
Epot(MMFF94)=147.103 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.624 g/mol
• logS: -5.23078
• SlogP: 4.8597
• Reactive groups: 0

Topological Properties

• Globularity: 0.034059
• Sterimol/B1: 3.08201
• Sterimol/B2: 4.23553
• Sterimol/B3: 5.54092
• Sterimol/B4: 5.62292
• Sterimol/L: 28.099

Surface and Volume Properties

• Accessible surface: 899.956
• Positive charged surface: 588.29
• Negative charged surface: 311.666
• Volume: 510.75
• Hydrophobic surface: 751.222
• Hydrophilic surface: 148.734

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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