ANALYTICONDISCOVERY-ZINC05396836

MMsINC code: MMs00035895

• Type: Neutral
• Formula: C₂₉H₃₇N₇O₄
• SMILES: O=C(N1CC(N(CC1)C(=O)NC(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)c1ccc(N(C)C)cc1
• InChI: InChI=1/C29H37N7O4/c1-18(2)32-29(40)36-14-13-35(28(39)19-9-11-21(12-10-19)34(3)4)17-25(36)27(38)33-24(26(30)37)15-20-16-31-23-8-6-5-7-22(20)23/h5-12,16,18,24-25,31H,13-15,17H2,1-4H3,(H2,30,37)(H,32,40)(H,33,38)/t24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=201.075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.66 g/mol
• logS: -4.63389
• SlogP: 1.69107
• Reactive groups: 0

Topological Properties

• Globularity: 0.0788957
• Sterimol/B1: 3.05524
• Sterimol/B2: 4.97767
• Sterimol/B3: 6.10316
• Sterimol/B4: 7.86793
• Sterimol/L: 18.273

Surface and Volume Properties

• Accessible surface: 799.607
• Positive charged surface: 565.06
• Negative charged surface: 230.775
• Volume: 524.75
• Hydrophobic surface: 592.303
• Hydrophilic surface: 207.304

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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