ANALYTICONDISCOVERY-ZINC03839166

MMsINC code: MMs00026424

• Type: Neutral
• Formula: C₂₇H₃₆N₆O₄
• SMILES: O=C(N1CCC(NC(=O)NC2CCCCC2)C1C(=O)NC(Cc1ccccc1)C(=O)N)c1n(ccc1)C
• InChI: InChI=1/C27H36N6O4/c1-32-15-8-13-22(32)26(36)33-16-14-20(31-27(37)29-19-11-6-3-7-12-19)23(33)25(35)30-21(24(28)34)17-18-9-4-2-5-10-18/h2,4-5,8-10,13,15,19-21,23H,3,6-7,11-12,14,16-17H2,1H3,(H2,28,34)(H,30,35)(H2,29,31,37)/t20-,21+,23-/m0/s1

Potential Energy
Epot(MMFF94)=93.5714 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.623 g/mol
• logS: -4.03121
• SlogP: 1.81207
• Reactive groups: 1

Topological Properties

• Globularity: 0.113118
• Sterimol/B1: 2.98218
• Sterimol/B2: 4.25756
• Sterimol/B3: 6.54979
• Sterimol/B4: 8.02116
• Sterimol/L: 19.5116

Surface and Volume Properties

• Accessible surface: 785.276
• Positive charged surface: 542.232
• Negative charged surface: 243.044
• Volume: 492.5
• Hydrophobic surface: 587.668
• Hydrophilic surface: 197.608

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