NCID-ZINC05431368

MMsINC code: MMs02461007

• Type: Neutral
• Formula: C₃₀H₄₄N₆O₆
• SMILES: O1C=2C(=Nc3c1c(ccc3C(=O)NCC(O)CN(CC)CC)C)C(C(=O)NCC(O)CN(CC)CC)=C(N)C(=O)C=2C
• InChI: InChI=1/C30H44N6O6/c1-7-35(8-2)15-19(37)13-32-29(40)21-12-11-17(5)27-24(21)34-25-22(23(31)26(39)18(6)28(25)42-27)30(41)33-14-20(38)16-36(9-3)10-4/h11-12,19-20,37-38H,7-10,13-16,31H2,1-6H3,(H,32,40)(H,33,41)/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=174.222 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.718 g/mol
• logS: -4.87949
• SlogP: 0.78082
• Reactive groups: 1

Topological Properties

• Globularity: 0.0696957
• Sterimol/B1: 3.08898
• Sterimol/B2: 5.44161
• Sterimol/B3: 7.92331
• Sterimol/B4: 11.0282
• Sterimol/L: 19.6203

Surface and Volume Properties

• Accessible surface: 962.661
• Positive charged surface: 691.272
• Negative charged surface: 271.388
• Volume: 570.625
• Hydrophobic surface: 654.126
• Hydrophilic surface: 308.535

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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