NCID-ZINC04803654

MMsINC code: MMs02408100

• Type: Neutral
• Formula: C₃₀H₃₅N₇O₆
• SMILES: O1C(CO)C(NC(=O)C(\N=C/c2ccc(OC)cc2)Cc2ccc(OC)cc2)C(O)C1n1c2ncnc(N(C)C)c2nc1
• InChI: InChI=1/C30H35N7O6/c1-36(2)27-25-28(33-16-32-27)37(17-34-25)30-26(39)24(23(15-38)43-30)35-29(40)22(13-18-5-9-20(41-3)10-6-18)31-14-19-7-11-21(42-4)12-8-19/h5-12,14,16-17,22-24,26,30,38-39H,13,15H2,1-4H3,(H,35,40)/b31-14-/t22-,23+,24-,26+,30-/m1/s1

Potential Energy
Epot(MMFF94)=312.232 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 589.653 g/mol
• logS: -5.36967
• SlogP: 1.47077
• Reactive groups: 0

Topological Properties

• Globularity: 0.0635925
• Sterimol/B1: 4.3179
• Sterimol/B2: 4.79675
• Sterimol/B3: 5.35509
• Sterimol/B4: 7.3105
• Sterimol/L: 23.7748

Surface and Volume Properties

• Accessible surface: 875.805
• Positive charged surface: 685.891
• Negative charged surface: 189.915
• Volume: 545.25
• Hydrophobic surface: 650.105
• Hydrophilic surface: 225.7

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0