CHEMDIV-ZINC06802973

MMsINC code: MMs01030098

• Type: Neutral
• Formula: C₂₂H₂₃N₅O₃
• SMILES: O=C1N2C(=Nc3c1cc(N/C(/O)=C\C(=O)Nc1ncc(cc1)C)cc3)CCCCC2
• InChI: InChI=1/C22H23N5O3/c1-14-6-9-18(23-13-14)26-21(29)12-20(28)24-15-7-8-17-16(11-15)22(30)27-10-4-2-3-5-19(27)25-17/h6-9,11-13,24,28H,2-5,10H2,1H3,(H,23,26,29)/b20-12+

Potential Energy
Epot(MMFF94)=74.5481 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.458 g/mol
• logS: -3.96387
• SlogP: 3.89982
• Reactive groups: 0

Topological Properties

• Globularity: 0.041013
• Sterimol/B1: 2.07265
• Sterimol/B2: 3.65637
• Sterimol/B3: 3.80334
• Sterimol/B4: 9.81592
• Sterimol/L: 19.4348

Surface and Volume Properties

• Accessible surface: 676.183
• Positive charged surface: 458.28
• Negative charged surface: 217.903
• Volume: 378.25
• Hydrophobic surface: 527.576
• Hydrophilic surface: 148.607

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