IFLAB-ZINC04374930

MMsINC code: MMs02049721

• Type: Neutral
• Formula: C₂₁H₂₈N₆O
• SMILES: OCCN(Cc1ccccc1)c1nc(NC2CCCCC2)c2c(n1)n(nc2)C
• InChI: InChI=1/C21H28N6O/c1-26-20-18(14-22-26)19(23-17-10-6-3-7-11-17)24-21(25-20)27(12-13-28)15-16-8-4-2-5-9-16/h2,4-5,8-9,14,17,28H,3,6-7,10-13,15H2,1H3,(H,23,24,25)

Potential Energy
Epot(MMFF94)=50.2905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.496 g/mol
• logS: -4.90234
• SlogP: 3.7324
• Reactive groups: 0

Topological Properties

• Globularity: 0.184486
• Sterimol/B1: 2.48021
• Sterimol/B2: 4.93539
• Sterimol/B3: 5.36158
• Sterimol/B4: 9.4541
• Sterimol/L: 15.0912

Surface and Volume Properties

• Accessible surface: 657.972
• Positive charged surface: 503.318
• Negative charged surface: 149.094
• Volume: 383
• Hydrophobic surface: 555.651
• Hydrophilic surface: 102.321

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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