PUBCHEM-ZINC05273832

MMsINC code: MMs03229168

• Type: Neutral
• Formula: C₃₁H₃₄N₄O₅
• SMILES: O=C1N(C(Cc2ccccc2)C(=O)NCC(=O)NC(CC(C)C)C(=O)Nc2cc3c(cc2)cccc3)C(=O)CC1
• InChI: InChI=1/C31H34N4O5/c1-20(2)16-25(30(39)33-24-13-12-22-10-6-7-11-23(22)18-24)34-27(36)19-32-31(40)26(17-21-8-4-3-5-9-21)35-28(37)14-15-29(35)38/h3-13,18,20,25-26H,14-17,19H2,1-2H3,(H,32,40)(H,33,39)(H,34,36)/t25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=127.964 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.636 g/mol
• logS: -7.56535
• SlogP: 3.18567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0788454
• Sterimol/B1: 2.31064
• Sterimol/B2: 4.91129
• Sterimol/B3: 4.92403
• Sterimol/B4: 9.27136
• Sterimol/L: 23.2394

Surface and Volume Properties

• Accessible surface: 889.912
• Positive charged surface: 521.935
• Negative charged surface: 357.777
• Volume: 525.25
• Hydrophobic surface: 695.72
• Hydrophilic surface: 194.192

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