PUBCHEM-ZINC03872714

MMsINC code: MMs03081419

• Type: Ionized
• Formula: C₂₇H₃₂N₃O₄-
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C)c1ccccc1)C(CC(C)C)CC(=O)[O-]
• InChI: InChI=1/C27H33N3O4/c1-17(2)13-20(15-25(31)32)26(33)30-24(14-21-16-28-23-12-8-7-11-22(21)23)27(34)29-18(3)19-9-5-4-6-10-19/h4-12,16-18,20,24,28H,13-15H2,1-3H3,(H,29,34)(H,30,33)(H,31,32)/p-1/t18-,20-,24-/m0/s1

Potential Energy
Epot(MMFF94)=54.1638 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.57 g/mol
• logS: -5.91762
• SlogP: 2.97037
• Reactive groups: 0

Topological Properties

• Globularity: 0.103438
• Sterimol/B1: 2.89905
• Sterimol/B2: 5.43845
• Sterimol/B3: 5.4639
• Sterimol/B4: 8.16042
• Sterimol/L: 16.8207

Surface and Volume Properties

• Accessible surface: 741.844
• Positive charged surface: 438.099
• Negative charged surface: 301.156
• Volume: 464
• Hydrophobic surface: 521.949
• Hydrophilic surface: 219.895

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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