NCID-ZINC05848066

MMsINC code: MMs02507163

• Type: Neutral
• Formula: C₃₀H₃₁N₅O₅
• SMILES: O=C1N2C(CCC2)C(=O)NC(Cc2c([nH]c3c2cccc3)-c2[nH]c3c(c2CC1NC(=O)C)cccc3)C(OC)=O
• InChI: InChI=1/C30H31N5O5/c1-16(36)31-23-14-19-17-8-3-5-10-21(17)32-26(19)27-20(18-9-4-6-11-22(18)33-27)15-24(30(39)40-2)34-28(37)25-12-7-13-35(25)29(23)38/h3-6,8-11,23-25,32-33H,7,12-15H2,1-2H3,(H,31,36)(H,34,37)/t23-,24+,25-/m0/s1

Potential Energy
Epot(MMFF94)=230.605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.608 g/mol
• logS: -5.92719
• SlogP: 2.56824
• Reactive groups: 0

Topological Properties

• Globularity: 0.225658
• Sterimol/B1: 2.29469
• Sterimol/B2: 7.00173
• Sterimol/B3: 7.59108
• Sterimol/B4: 7.67453
• Sterimol/L: 16.1265

Surface and Volume Properties

• Accessible surface: 724.068
• Positive charged surface: 499.479
• Negative charged surface: 219.394
• Volume: 498.25
• Hydrophobic surface: 636.105
• Hydrophilic surface: 87.963

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0