ANALYTICONDISCOVERY-ZINC05434187

MMsINC code: MMs00038089

• Type: Neutral
• Formula: C₃₀H₃₅N₃O₄
• SMILES: O(C(=O)c1cc(NC(=O)N2CC(CC)C(CC2)CC(=O)NCc2c3c(ccc2)cccc3)ccc1)CC
• InChI: InChI=1/C30H35N3O4/c1-3-21-20-33(30(36)32-26-13-8-11-24(17-26)29(35)37-4-2)16-15-23(21)18-28(34)31-19-25-12-7-10-22-9-5-6-14-27(22)25/h5-14,17,21,23H,3-4,15-16,18-20H2,1-2H3,(H,31,34)(H,32,36)/t21-,23-/m0/s1

Potential Energy
Epot(MMFF94)=100.82 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.627 g/mol
• logS: -7.07711
• SlogP: 5.8694
• Reactive groups: 0

Topological Properties

• Globularity: 0.0364297
• Sterimol/B1: 2.29196
• Sterimol/B2: 2.53389
• Sterimol/B3: 5.73317
• Sterimol/B4: 8.8811
• Sterimol/L: 26.1996

Surface and Volume Properties

• Accessible surface: 864.573
• Positive charged surface: 563.957
• Negative charged surface: 291.27
• Volume: 498.375
• Hydrophobic surface: 715.397
• Hydrophilic surface: 149.176

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0