ANALYTICONDISCOVERY-ZINC04200765

MMsINC code: MMs00029524

• Type: Neutral
• Formula: C₂₇H₃₁N₅O₆
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)Nc1ccccc1)C(=O)COC)Cc1c2c([nH]c1)cccc2)C
• InChI: InChI=1/C27H31N5O6/c1-37-17-24(33)32-13-12-31(27(36)29-19-8-4-3-5-9-19)16-23(32)25(34)30-22(26(35)38-2)14-18-15-28-21-11-7-6-10-20(18)21/h3-11,15,22-23,28H,12-14,16-17H2,1-2H3,(H,29,36)(H,30,34)/t22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=180.896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.574 g/mol
• logS: -4.38027
• SlogP: 1.75947
• Reactive groups: 0

Topological Properties

• Globularity: 0.0723568
• Sterimol/B1: 2.05042
• Sterimol/B2: 3.74983
• Sterimol/B3: 4.40091
• Sterimol/B4: 14.3049
• Sterimol/L: 19.0982

Surface and Volume Properties

• Accessible surface: 830.147
• Positive charged surface: 591.263
• Negative charged surface: 235.05
• Volume: 488.625
• Hydrophobic surface: 706.42
• Hydrophilic surface: 123.727

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 2
• Oprea's lead like rule: 0