PUBCHEM-ZINC01795410

MMsINC code: MMs02821055

• Type: Neutral
• Formula: C₂₁H₂₂N₆O₂
• SMILES: OCCCc1nc2n(n1)C(C(C(=O)Nc1cccnc1)C(N2)=C)c1ccccc1
• InChI: InChI=1/C21H22N6O2/c1-14-18(20(29)24-16-9-5-11-22-13-16)19(15-7-3-2-4-8-15)27-21(23-14)25-17(26-27)10-6-12-28/h2-5,7-9,11,13,18-19,28H,1,6,10,12H2,(H,24,29)(H,23,25,26)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=107.467 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.447 g/mol
• logS: -3.11496
• SlogP: 2.47697
• Reactive groups: 1

Topological Properties

• Globularity: 0.159269
• Sterimol/B1: 2.54503
• Sterimol/B2: 5.8953
• Sterimol/B3: 6.68328
• Sterimol/B4: 8.86548
• Sterimol/L: 15.0074

Surface and Volume Properties

• Accessible surface: 678.197
• Positive charged surface: 470.499
• Negative charged surface: 207.698
• Volume: 370.75
• Hydrophobic surface: 499.14
• Hydrophilic surface: 179.057

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 1