PUBCHEM-ZINC05220943

MMsINC code: MMs03224950

• Type: Neutral
• Formula: C₂₆H₃₂N₄O₄
• SMILES: O(C(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc1c2c([nH]c1)cccc2)C(C)C)C
• InChI: InChI=1/C26H32N4O4/c1-16(2)23(26(33)34-3)30-25(32)22(14-18-15-28-21-12-8-7-11-19(18)21)29-24(31)20(27)13-17-9-5-4-6-10-17/h4-12,15-16,20,22-23,28H,13-14,27H2,1-3H3,(H,29,31)(H,30,32)/t20-,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=127.732 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.566 g/mol
• logS: -4.7146
• SlogP: 2.07894
• Reactive groups: 0

Topological Properties

• Globularity: 0.0885732
• Sterimol/B1: 2.47762
• Sterimol/B2: 4.39362
• Sterimol/B3: 4.71751
• Sterimol/B4: 9.91404
• Sterimol/L: 19.7989

Surface and Volume Properties

• Accessible surface: 735.623
• Positive charged surface: 463.501
• Negative charged surface: 269.012
• Volume: 457.625
• Hydrophobic surface: 547.534
• Hydrophilic surface: 188.089

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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