ANALYTICONDISCOVERY-ZINC03840475

MMsINC code: MMs00027279

• Type: Neutral
• Formula: C₂₇H₃₂N₄O₅
• SMILES: O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)C4CCNCC4)C3)C2=O)cc1
• InChI: InChI=1/C27H32N4O5/c1-35-19-4-5-20(24(15-19)36-2)17-3-6-22-21(13-17)27(34)31-12-9-18(14-23(31)26(33)30-22)29-25(32)16-7-10-28-11-8-16/h3-6,13,15-16,18,23,28H,7-12,14H2,1-2H3,(H,29,32)(H,30,33)/t18-,23-/m0/s1

Potential Energy
Epot(MMFF94)=125.546 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.576 g/mol
• logS: -5.10384
• SlogP: 2.4119
• Reactive groups: 0

Topological Properties

• Globularity: 0.059741
• Sterimol/B1: 2.28386
• Sterimol/B2: 4.34665
• Sterimol/B3: 4.92765
• Sterimol/B4: 8.06617
• Sterimol/L: 23.6415

Surface and Volume Properties

• Accessible surface: 789.898
• Positive charged surface: 596.959
• Negative charged surface: 188.153
• Volume: 463.375
• Hydrophobic surface: 629.523
• Hydrophilic surface: 160.375

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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