ANALYTICONDISCOVERY-ZINC04201115

MMsINC code: MMs00029774

• Type: Neutral
• Formula: C₂₉H₂₉N₅O₅
• SMILES: O1CCN(CC1)C(=O)\C=C\c1cc2c(NC(=O)C3N(CC(NC(=O)Cc4c5c([nH]c4)cccc5)C3)C2=O)cc1
• InChI: InChI=1/C29H29N5O5/c35-26(14-19-16-30-23-4-2-1-3-21(19)23)31-20-15-25-28(37)32-24-7-5-18(13-22(24)29(38)34(25)17-20)6-8-27(36)33-9-11-39-12-10-33/h1-8,13,16,20,25,30H,9-12,14-15,17H2,(H,31,35)(H,32,37)/b8-6+/t20-,25-/m0/s1

Potential Energy
Epot(MMFF94)=159.742 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.581 g/mol
• logS: -5.25584
• SlogP: 1.93397
• Reactive groups: 0

Topological Properties

• Globularity: 0.0263689
• Sterimol/B1: 2.46915
• Sterimol/B2: 3.23456
• Sterimol/B3: 5.97605
• Sterimol/B4: 9.02957
• Sterimol/L: 24.1581

Surface and Volume Properties

• Accessible surface: 850.952
• Positive charged surface: 559.063
• Negative charged surface: 288.279
• Volume: 486.75
• Hydrophobic surface: 625.663
• Hydrophilic surface: 225.289

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