NCID-ZINC06018368

MMsINC code: MMs02517515

• Type: Neutral
• Formula: C₃₁H₄₀N₆O₄
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(CC(C)C)C(=O)N)C1N(CCC1)C(=O)C(N)Cc1ccccc1
• InChI: InChI=1/C31H40N6O4/c1-19(2)15-25(28(33)38)35-29(39)26(17-21-18-34-24-12-7-6-11-22(21)24)36-30(40)27-13-8-14-37(27)31(41)23(32)16-20-9-4-3-5-10-20/h3-7,9-12,18-19,23,25-27,34H,8,13-17,32H2,1-2H3,(H2,33,38)(H,35,39)(H,36,40)/t23-,25+,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=210.708 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 560.699 g/mol
• logS: -6.03262
• SlogP: 1.77234
• Reactive groups: 0

Topological Properties

• Globularity: 0.107906
• Sterimol/B1: 2.35097
• Sterimol/B2: 5.32048
• Sterimol/B3: 5.92126
• Sterimol/B4: 8.1479
• Sterimol/L: 21.4332

Surface and Volume Properties

• Accessible surface: 844.379
• Positive charged surface: 565.161
• Negative charged surface: 276.121
• Volume: 545.25
• Hydrophobic surface: 593.465
• Hydrophilic surface: 250.914

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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