PUBCHEM-ZINC00747016

MMsINC code: MMs02736812

• Type: Neutral
• Formula: C₃₁H₃₄N₄O₆
• SMILES: O1CCCC1CNC(=O)c1cc(NC(=O)c2cc3OCOc3cc2)ccc1N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1/C31H34N4O6/c1-38-27-7-3-2-6-26(27)35-14-12-34(13-15-35)25-10-9-22(18-24(25)31(37)32-19-23-5-4-16-39-23)33-30(36)21-8-11-28-29(17-21)41-20-40-28/h2-3,6-11,17-18,23H,4-5,12-16,19-20H2,1H3,(H,32,37)(H,33,36)/t23-/m1/s1

Potential Energy
Epot(MMFF94)=287.682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 558.635 g/mol
• logS: -5.9995
• SlogP: 3.9116
• Reactive groups: 0

Topological Properties

• Globularity: 0.0281216
• Sterimol/B1: 2.39175
• Sterimol/B2: 3.04562
• Sterimol/B3: 4.09503
• Sterimol/B4: 14.8362
• Sterimol/L: 23.3625

Surface and Volume Properties

• Accessible surface: 911.672
• Positive charged surface: 670.663
• Negative charged surface: 241.009
• Volume: 525.5
• Hydrophobic surface: 759.581
• Hydrophilic surface: 152.091

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0