ANALYTICONDISCOVERY-ZINC04201011

MMsINC code: MMs00029720

• Type: Neutral
• Formula: C₂₆H₄₆N₆O₅
• SMILES: O=C(NC(CCCNC(=O)CC(C)(C)C)C(=O)N)C1N(CCC1NC(=O)NCC=C)C(=O)CC(C)(C)C
• InChI: InChI=1/C26H46N6O5/c1-8-12-29-24(37)31-17-11-14-32(20(34)16-26(5,6)7)21(17)23(36)30-18(22(27)35)10-9-13-28-19(33)15-25(2,3)4/h8,17-18,21H,1,9-16H2,2-7H3,(H2,27,35)(H,28,33)(H,30,36)(H2,29,31,37)/t17-,18-,21-/m0/s1

Potential Energy
Epot(MMFF94)=88.8746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.691 g/mol
• logS: -5.05457
• SlogP: 1.18
• Reactive groups: 1

Topological Properties

• Globularity: 0.167147
• Sterimol/B1: 4.88494
• Sterimol/B2: 6.59532
• Sterimol/B3: 8.63464
• Sterimol/B4: 9.93736
• Sterimol/L: 18.2282

Surface and Volume Properties

• Accessible surface: 928.574
• Positive charged surface: 675.863
• Negative charged surface: 252.71
• Volume: 525.875
• Hydrophobic surface: 566.034
• Hydrophilic surface: 362.54

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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