NCID-ZINC05608745

MMsINC code: MMs02480384

• Type: Neutral
• Formula: C₂₈H₂₉N₅O₅
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1c2c([nH]c1)cccc2)C(=O)NN
• InChI: InChI=1/C28H29N5O5/c29-33-27(36)24(14-18-10-12-21(34)13-11-18)31-26(35)25(15-20-16-30-23-9-5-4-8-22(20)23)32-28(37)38-17-19-6-2-1-3-7-19/h1-13,16,24-25,30,34H,14-15,17,29H2,(H,31,35)(H,32,37)(H,33,36)/t24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=138.811 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.57 g/mol
• logS: -5.62558
• SlogP: 2.69474
• Reactive groups: 0

Topological Properties

• Globularity: 0.107543
• Sterimol/B1: 3.15758
• Sterimol/B2: 4.71493
• Sterimol/B3: 6.69051
• Sterimol/B4: 8.23867
• Sterimol/L: 17.6295

Surface and Volume Properties

• Accessible surface: 793.49
• Positive charged surface: 473.737
• Negative charged surface: 317.449
• Volume: 482.375
• Hydrophobic surface: 506.8
• Hydrophilic surface: 286.69

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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