NCID-ZINC05339312

MMsINC code: MMs02452385

• Type: Neutral
• Formula: C₃₁H₄₂N₄O₄
• SMILES: O1c2ccc(\C=C/NC(=O)C(NC(=O)C(NC(=O)C(N(C)C)Cc3ccccc3)C1C(C)C)CC(C)C)cc2
• InChI: InChI=1/C31H42N4O4/c1-20(2)18-25-29(36)32-17-16-22-12-14-24(15-13-22)39-28(21(3)4)27(31(38)33-25)34-30(37)26(35(5)6)19-23-10-8-7-9-11-23/h7-17,20-21,25-28H,18-19H2,1-6H3,(H,32,36)(H,33,38)(H,34,37)/b17-16-/t25-,26-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=241.136 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.701 g/mol
• logS: -6.36537
• SlogP: 3.37907
• Reactive groups: 0

Topological Properties

• Globularity: 0.386941
• Sterimol/B1: 3.98955
• Sterimol/B2: 4.06007
• Sterimol/B3: 8.24219
• Sterimol/B4: 8.70157
• Sterimol/L: 16.5056

Surface and Volume Properties

• Accessible surface: 759.38
• Positive charged surface: 499.535
• Negative charged surface: 259.845
• Volume: 531.375
• Hydrophobic surface: 643.265
• Hydrophilic surface: 116.115

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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