ANALYTICONDISCOVERY-ZINC04200757

MMsINC code: MMs00029517

• Type: Neutral
• Formula: C₃₀H₃₅N₅O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)C1CCCCC1)Cc1c2c([nH]c1)cccc2)C
• InChI: InChI=1/C30H35N5O5/c1-40-30(39)25(16-22-18-32-24-12-6-5-11-23(22)24)33-27(36)26-19-34(28(37)21-10-7-13-31-17-21)14-15-35(26)29(38)20-8-3-2-4-9-20/h5-7,10-13,17-18,20,25-26,32H,2-4,8-9,14-16,19H2,1H3,(H,33,36)/t25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=190.999 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.64 g/mol
• logS: -4.93683
• SlogP: 2.69667
• Reactive groups: 0

Topological Properties

• Globularity: 0.0803893
• Sterimol/B1: 2.12347
• Sterimol/B2: 3.97151
• Sterimol/B3: 4.15362
• Sterimol/B4: 12.915
• Sterimol/L: 17.2543

Surface and Volume Properties

• Accessible surface: 842.839
• Positive charged surface: 610.787
• Negative charged surface: 228.143
• Volume: 516.5
• Hydrophobic surface: 708.143
• Hydrophilic surface: 134.696

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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