ANALYTICONDISCOVERY-ZINC04200869

MMsINC code: MMs00029610

• Type: Neutral
• Formula: C₂₉H₃₇N₇O₄
• SMILES: O=C(N1CC(NC(=O)NC2CCCCC2)CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)c1n(ccc1)C
• InChI: InChI=1/C29H37N7O4/c1-35-13-7-12-24(35)28(39)36-17-20(33-29(40)32-19-8-3-2-4-9-19)15-25(36)27(38)34-23(26(30)37)14-18-16-31-22-11-6-5-10-21(18)22/h5-7,10-13,16,19-20,23,25,31H,2-4,8-9,14-15,17H2,1H3,(H2,30,37)(H,34,38)(H2,32,33,40)/t20-,23+,25-/m0/s1

Potential Energy
Epot(MMFF94)=95.9053 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.66 g/mol
• logS: -4.32111
• SlogP: 2.29337
• Reactive groups: 1

Topological Properties

• Globularity: 0.0733415
• Sterimol/B1: 2.37662
• Sterimol/B2: 4.29703
• Sterimol/B3: 4.80845
• Sterimol/B4: 14.0647
• Sterimol/L: 19.5174

Surface and Volume Properties

• Accessible surface: 881.122
• Positive charged surface: 608.341
• Negative charged surface: 268.863
• Volume: 523.5
• Hydrophobic surface: 632.993
• Hydrophilic surface: 248.129

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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