CHEMDIV-ZINC01447695

MMsINC code: MMs00865944

• Type: Neutral
• Formula: C₂₅H₂₆N₄
• SMILES: n1cnc2n(cc(c2c1NC1CCCCC1)-c1ccccc1)-c1cc(ccc1)C
• InChI: InChI=1/C25H26N4/c1-18-9-8-14-21(15-18)29-16-22(19-10-4-2-5-11-19)23-24(26-17-27-25(23)29)28-20-12-6-3-7-13-20/h2,4-5,8-11,14-17,20H,3,6-7,12-13H2,1H3,(H,26,27,28)

Potential Energy
Epot(MMFF94)=91.0572 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.511 g/mol
• logS: -8.01173
• SlogP: 6.14052
• Reactive groups: 0

Topological Properties

• Globularity: 0.0624898
• Sterimol/B1: 2.44621
• Sterimol/B2: 4.9568
• Sterimol/B3: 5.90431
• Sterimol/B4: 6.46376
• Sterimol/L: 18.3054

Surface and Volume Properties

• Accessible surface: 673.739
• Positive charged surface: 450.772
• Negative charged surface: 218.41
• Volume: 392
• Hydrophobic surface: 615.78
• Hydrophilic surface: 57.959

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 0