ASINEX-ZINC00931337

MMsINC code: MMs00224836

• Type: Neutral
• Formula: C₃₀H₃₆N₄O₄
• SMILES: O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1cn(nc1C)C)c1ccc(cc1)CC)cccc2
• InChI: InChI=1/C30H36N4O4/c1-4-21-14-16-23(17-15-21)34(30(36)27-19-37-25-12-8-9-13-26(25)38-27)28(24-18-33(3)32-20(24)2)29(35)31-22-10-6-5-7-11-22/h8-9,12-18,22,27-28H,4-7,10-11,19H2,1-3H3,(H,31,35)/t27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=212.687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.642 g/mol
• logS: -6.56911
• SlogP: 5.10879
• Reactive groups: 0

Topological Properties

• Globularity: 0.223406
• Sterimol/B1: 2.14791
• Sterimol/B2: 3.5416
• Sterimol/B3: 6.89552
• Sterimol/B4: 13.3012
• Sterimol/L: 17.1456

Surface and Volume Properties

• Accessible surface: 802.863
• Positive charged surface: 542.405
• Negative charged surface: 260.459
• Volume: 504.375
• Hydrophobic surface: 702.312
• Hydrophilic surface: 100.551

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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