PUBCHEM-ZINC03872715

MMsINC code: MMs03081420

• Type: Neutral
• Formula: C₂₇H₃₃N₃O₄
• SMILES: OC(=O)CC(CC(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C)c1ccccc1
• 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)/t18-,20+,24-/m0/s1

Potential Energy
Epot(MMFF94)=101.808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 463.578 g/mol
• logS: -5.65717
• SlogP: 4.30507
• Reactive groups: 0

Topological Properties

• Globularity: 0.0781959
• Sterimol/B1: 2.66195
• Sterimol/B2: 3.2238
• Sterimol/B3: 4.90808
• Sterimol/B4: 9.40557
• Sterimol/L: 18.8981

Surface and Volume Properties

• Accessible surface: 734.207
• Positive charged surface: 464.373
• Negative charged surface: 267.045
• Volume: 457.625
• Hydrophobic surface: 526.262
• Hydrophilic surface: 207.945

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