NCID-ZINC06002576

MMsINC code: MMs02514559

• Type: Tautomer
• Formula: C₂₉H₄₀N₆O₆
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC(C(=O)NCC(=O)NC(N/C(/O)=C(/CC(C)C)\C(=O)N)Cc1ccccc1)C
• InChI: InChI=1/C29H40N6O6/c1-17(2)13-22(26(31)38)28(40)35-24(15-19-7-5-4-6-8-19)34-25(37)16-32-27(39)18(3)33-29(41)23(30)14-20-9-11-21(36)12-10-20/h4-12,17-18,23-24,35-36,40H,13-16,30H2,1-3H3,(H2,31,38)(H,32,39)(H,33,41)(H,34,37)/b28-22-/t18-,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=121.405 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 568.675 g/mol
• logS: -5.14831
• SlogP: 0.45844
• Reactive groups: 1

Topological Properties

• Globularity: 0.0752546
• Sterimol/B1: 2.25323
• Sterimol/B2: 4.19921
• Sterimol/B3: 5.32956
• Sterimol/B4: 12.3181
• Sterimol/L: 23.0421

Surface and Volume Properties

• Accessible surface: 955.876
• Positive charged surface: 615.566
• Negative charged surface: 340.311
• Volume: 544.375
• Hydrophobic surface: 597.09
• Hydrophilic surface: 358.786

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0