NCID-ZINC05618848

MMsINC code: MMs02481154

• Type: Neutral
• Formula: C₂₆H₃₅N₇O₆
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)CNC(=O)CN)C(=O)NC(CCCNC(N)=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)/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=100.925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.609 g/mol
• logS: -4.16718
• SlogP: -0.53316
• Reactive groups: 0

Topological Properties

• Globularity: 0.104716
• Sterimol/B1: 2.61766
• Sterimol/B2: 3.18597
• Sterimol/B3: 7.46984
• Sterimol/B4: 13.7623
• Sterimol/L: 21.3794

Surface and Volume Properties

• Accessible surface: 936.063
• Positive charged surface: 630.235
• Negative charged surface: 305.827
• Volume: 508.625
• Hydrophobic surface: 523.38
• Hydrophilic surface: 412.683

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• 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