ANALYTICONDISCOVERY-ZINC04277854

MMsINC code: MMs00035392

• Type: Neutral
• Formula: C₂₇H₃₉N₅O₄
• SMILES: O=C(N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)c1cccnc1)C1CCCCC1
• InChI: InChI=1/C27H39N5O4/c28-24(33)22(16-19-8-3-1-4-9-19)30-25(34)23-18-31(26(35)21-12-7-13-29-17-21)14-15-32(23)27(36)20-10-5-2-6-11-20/h7,12-13,17,19-20,22-23H,1-6,8-11,14-16,18H2,(H2,28,33)(H,30,34)/t22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=168.79 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.64 g/mol
• logS: -5.69099
• SlogP: 2.2554
• Reactive groups: 0

Topological Properties

• Globularity: 0.109296
• Sterimol/B1: 4.30107
• Sterimol/B2: 4.42955
• Sterimol/B3: 7.10176
• Sterimol/B4: 7.41971
• Sterimol/L: 18.5577

Surface and Volume Properties

• Accessible surface: 760.113
• Positive charged surface: 573.298
• Negative charged surface: 186.816
• Volume: 481.875
• Hydrophobic surface: 590.591
• Hydrophilic surface: 169.522

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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