CHEMDIV-ZINC06802969

MMsINC code: MMs01030086

• Type: Neutral
• Formula: C₂₁H₂₁N₅O₃
• SMILES: O=C1N2C(=Nc3c1cc(N/C(/O)=C\C(=O)Nc1ncccc1)cc3)CCCCC2
• InChI: InChI=1/C21H21N5O3/c27-19(13-20(28)25-17-6-3-4-10-22-17)23-14-8-9-16-15(12-14)21(29)26-11-5-1-2-7-18(26)24-16/h3-4,6,8-10,12-13,23,27H,1-2,5,7,11H2,(H,22,25,28)/b19-13+

Potential Energy
Epot(MMFF94)=71.7609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.431 g/mol
• logS: -3.8034
• SlogP: 3.5914
• Reactive groups: 0

Topological Properties

• Globularity: 0.0451693
• Sterimol/B1: 3.28044
• Sterimol/B2: 3.52298
• Sterimol/B3: 4.11303
• Sterimol/B4: 7.85582
• Sterimol/L: 19.314

Surface and Volume Properties

• Accessible surface: 644.626
• Positive charged surface: 437.901
• Negative charged surface: 206.725
• Volume: 362.375
• Hydrophobic surface: 496.532
• Hydrophilic surface: 148.094

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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