NCID-ZINC05618852

MMsINC code: MMs02481161

• Type: Ionized
• Formula: C₂₆H₃₆N₇O₆+
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)CNC(=O)C[NH3+])C(=O)NC(CCCNC(=[NH2+])N)C(=O)[O-]
• InChI: InChI=1/C26H35N7O6/c27-14-22(34)31-15-23(35)32-21(24(36)33-20(25(37)38)7-4-12-30-26(28)29)13-17-8-10-19(11-9-17)39-16-18-5-2-1-3-6-18/h1-3,5-6,8-11,20-21H,4,7,12-16,27H2,(H,31,34)(H,32,35)(H,33,36)(H,37,38)(H4,28,29,30)/p+1/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=34.4638 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.617 g/mol
• logS: -4.37885
• SlogP: -4.40433
• Reactive groups: 0

Topological Properties

• Globularity: 0.138926
• Sterimol/B1: 2.74397
• Sterimol/B2: 3.32067
• Sterimol/B3: 9.3039
• Sterimol/B4: 12.6404
• Sterimol/L: 22.4002

Surface and Volume Properties

• Accessible surface: 951.096
• Positive charged surface: 658.913
• Negative charged surface: 292.182
• Volume: 520.75
• Hydrophobic surface: 521.38
• Hydrophilic surface: 429.716

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 4
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0