ANALYTICONDISCOVERY-ZINC04200761

MMsINC code: MMs00029521

• Type: Neutral
• Formula: C₂₇H₃₂N₆O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)NC(C)C)Cc1c2c([nH]c1)cccc2)C
• InChI: InChI=1/C27H32N6O5/c1-17(2)30-27(37)33-12-11-32(25(35)18-7-6-10-28-14-18)16-23(33)24(34)31-22(26(36)38-3)13-19-15-29-21-9-5-4-8-20(19)21/h4-10,14-15,17,22-23,29H,11-13,16H2,1-3H3,(H,30,37)(H,31,34)/t22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=162.611 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.59 g/mol
• logS: -3.57795
• SlogP: 1.70777
• Reactive groups: 0

Topological Properties

• Globularity: 0.0784591
• Sterimol/B1: 2.50937
• Sterimol/B2: 3.07773
• Sterimol/B3: 5.15354
• Sterimol/B4: 12.1033
• Sterimol/L: 17.9475

Surface and Volume Properties

• Accessible surface: 817.81
• Positive charged surface: 584.864
• Negative charged surface: 229.324
• Volume: 489.75
• Hydrophobic surface: 637.146
• Hydrophilic surface: 180.664

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