ANALYTICONDISCOVERY-ZINC04236207

MMsINC code: MMs00031988

• Type: Neutral
• Formula: C₂₇H₃₃N₅O₄
• SMILES: O=C1N2C(C3CC(CN(C3)C(=O)NC3CCCCC3)C2)=CC=C1NC(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1/C27H33N5O4/c1-17(33)19-7-9-22(10-8-19)28-26(35)30-23-11-12-24-20-13-18(15-32(24)25(23)34)14-31(16-20)27(36)29-21-5-3-2-4-6-21/h7-12,18,20-21H,2-6,13-16H2,1H3,(H,29,36)(H2,28,30,35)/t18-,20+/m0/s1

Potential Energy
Epot(MMFF94)=97.1707 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 491.592 g/mol
• logS: -4.80982
• SlogP: 3.6147
• Reactive groups: 0

Topological Properties

• Globularity: 0.099776
• Sterimol/B1: 2.63009
• Sterimol/B2: 5.91589
• Sterimol/B3: 6.68337
• Sterimol/B4: 7.64487
• Sterimol/L: 18.7647

Surface and Volume Properties

• Accessible surface: 771.5
• Positive charged surface: 547.241
• Negative charged surface: 224.258
• Volume: 463.75
• Hydrophobic surface: 630.317
• Hydrophilic surface: 141.183

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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