NCID-ZINC05941859

MMsINC code: MMs02512671

• Type: Neutral
• Formula: C₂₈H₃₉N₅O₆
• SMILES: O1C(COC(=O)CCCCCCCCCCCOc2ccccc2)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C28H39N5O6/c1-21-19-33(28(36)30-27(21)35)25-18-23(31-32-29)24(39-25)20-38-26(34)16-12-7-5-3-2-4-6-8-13-17-37-22-14-10-9-11-15-22/h9-11,14-15,19,23-25H,2-8,12-13,16-18,20H2,1H3,(H,30,35,36)/t23-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=63.9823 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.649 g/mol
• logS: -6.69555
• SlogP: 5.7591
• Reactive groups: 1

Topological Properties

• Globularity: 0.00838655
• Sterimol/B1: 2.53626
• Sterimol/B2: 2.54649
• Sterimol/B3: 4.91004
• Sterimol/B4: 10.661
• Sterimol/L: 30.382

Surface and Volume Properties

• Accessible surface: 964.919
• Positive charged surface: 642.568
• Negative charged surface: 322.352
• Volume: 521.625
• Hydrophobic surface: 717.374
• Hydrophilic surface: 247.545

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• 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: 3
• Oprea's lead like rule: 0