ANALYTICONDISCOVERY-ZINC04221703

MMsINC code: MMs00030067

• Type: Neutral
• Formula: C₂₄H₂₇N₅O₆
• SMILES: o1cccc1C(=O)N1CCC(NC(=O)CO)CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C24H27N5O6/c25-22(32)18(10-14-12-26-17-5-2-1-4-16(14)17)28-23(33)19-11-15(27-21(31)13-30)7-8-29(19)24(34)20-6-3-9-35-20/h1-6,9,12,15,18-19,26,30H,7-8,10-11,13H2,(H2,25,32)(H,27,31)(H,28,33)/t15-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=166.277 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.509 g/mol
• logS: -4.2694
• SlogP: 0.05537
• Reactive groups: 0

Topological Properties

• Globularity: 0.112843
• Sterimol/B1: 2.39811
• Sterimol/B2: 5.76878
• Sterimol/B3: 6.76151
• Sterimol/B4: 7.62999
• Sterimol/L: 16.9691

Surface and Volume Properties

• Accessible surface: 749.077
• Positive charged surface: 472.593
• Negative charged surface: 272.295
• Volume: 436.375
• Hydrophobic surface: 503.962
• Hydrophilic surface: 245.115

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0