NCID-ZINC05608439

MMsINC code: MMs02480318

• Type: Neutral
• Formula: C₂₈H₂₉N₅O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(Cc1ccccc1)C(=O)NN
• InChI: InChI=1/C28H29N5O4/c29-33-27(35)24(15-19-9-3-1-4-10-19)31-26(34)25(16-21-17-30-23-14-8-7-13-22(21)23)32-28(36)37-18-20-11-5-2-6-12-20/h1-14,17,24-25,30H,15-16,18,29H2,(H,31,34)(H,32,36)(H,33,35)/t24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=135.258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.571 g/mol
• logS: -5.98753
• SlogP: 2.98914
• Reactive groups: 0

Topological Properties

• Globularity: 0.102487
• Sterimol/B1: 2.46168
• Sterimol/B2: 3.01831
• Sterimol/B3: 6.76776
• Sterimol/B4: 9.67648
• Sterimol/L: 17.5394

Surface and Volume Properties

• Accessible surface: 781.762
• Positive charged surface: 461.174
• Negative charged surface: 317.335
• Volume: 477.125
• Hydrophobic surface: 545.653
• Hydrophilic surface: 236.109

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 0