NCID-ZINC05202856

MMsINC code: MMs02448425

• Type: Neutral
• Formula: C₃₁H₄₂N₄O₄
• SMILES: O1c2ccc(\C=C/NC(=O)C(NC(=O)C(NC(=O)C(N(C)C)C(CC)C)C1c1ccccc1)CC(C)C)cc2
• InChI: InChI=1/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(23-11-9-8-10-12-23)39-24-15-13-22(14-16-24)17-18-32-29(36)25(19-20(2)3)33-30(26)37/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/b18-17-/t21-,25+,26-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=233.096 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.701 g/mol
• logS: -6.81912
• SlogP: 3.9947
• Reactive groups: 0

Topological Properties

• Globularity: 0.561153
• Sterimol/B1: 3.1985
• Sterimol/B2: 6.5065
• Sterimol/B3: 6.67384
• Sterimol/B4: 10.5153
• Sterimol/L: 14.2138

Surface and Volume Properties

• Accessible surface: 768.625
• Positive charged surface: 501.097
• Negative charged surface: 267.528
• Volume: 536.875
• Hydrophobic surface: 645.064
• Hydrophilic surface: 123.561

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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