NIH-ZINC04092974

MMsINC code: MMs02530793

• Type: Neutral
• Formula: C₂₆H₃₄N₄O₅
• SMILES: O(C)c1cc(OC)ccc1N(C(=O)CCCC(=O)Nc1ncccc1)CC(=O)NC1CCCCC1
• InChI: InChI=1/C26H34N4O5/c1-34-20-14-15-21(22(17-20)35-2)30(18-25(32)28-19-9-4-3-5-10-19)26(33)13-8-12-24(31)29-23-11-6-7-16-27-23/h6-7,11,14-17,19H,3-5,8-10,12-13,18H2,1-2H3,(H,28,32)(H,27,29,31)

Potential Energy
Epot(MMFF94)=128.615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.581 g/mol
• logS: -4.24061
• SlogP: 3.6897
• Reactive groups: 0

Topological Properties

• Globularity: 0.0694118
• Sterimol/B1: 2.42652
• Sterimol/B2: 4.21462
• Sterimol/B3: 4.7006
• Sterimol/B4: 13.3456
• Sterimol/L: 21.7467

Surface and Volume Properties

• Accessible surface: 834.319
• Positive charged surface: 649.227
• Negative charged surface: 185.092
• Volume: 472.125
• Hydrophobic surface: 713.462
• Hydrophilic surface: 120.857

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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