ANALYTICONDISCOVERY-ZINC05433783

MMsINC code: MMs00037612

• Type: Neutral
• Formula: C₂₂H₂₉N₅O₆
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)CCCC(O)=O)C(=O)Nc1ccccc1
• InChI: InChI=1/C22H29N5O6/c28-18(9-4-10-19(29)30)26-12-13-27(22(33)24-15-6-2-1-3-7-15)17(14-26)21(32)25-16-8-5-11-23-20(16)31/h1-3,6-7,16-17H,4-5,8-14H2,(H,23,31)(H,24,33)(H,25,32)(H,29,30)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=144.969 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.503 g/mol
• logS: -2.39659
• SlogP: 0.381
• Reactive groups: 0

Topological Properties

• Globularity: 0.0428209
• Sterimol/B1: 2.64848
• Sterimol/B2: 3.58129
• Sterimol/B3: 3.62368
• Sterimol/B4: 10.4278
• Sterimol/L: 19.6992

Surface and Volume Properties

• Accessible surface: 722.583
• Positive charged surface: 504.54
• Negative charged surface: 218.043
• Volume: 417.125
• Hydrophobic surface: 486.107
• Hydrophilic surface: 236.476

Pharmacophoric Properties

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