ENAMINE-ZINC04931507

MMsINC code: MMs01565988

• Type: Neutral
• Formula: C₂₁H₁₉N₃O
• SMILES: O=C/1Nc2c(cccc2)\C\1=N/N=C\1/CCCC/C/1=C\c1ccccc1
• InChI: InChI=1/C21H19N3O/c25-21-20(17-11-5-7-13-19(17)22-21)24-23-18-12-6-4-10-16(18)14-15-8-2-1-3-9-15/h1-3,5,7-9,11,13-14H,4,6,10,12H2,(H,22,24,25)/b16-14+,23-18-

Potential Energy
Epot(MMFF94)=157.826 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.403 g/mol
• logS: -5.58651
• SlogP: 4.4414
• Reactive groups: 0

Topological Properties

• Globularity: 0.0442451
• Sterimol/B1: 2.70408
• Sterimol/B2: 3.04408
• Sterimol/B3: 3.51448
• Sterimol/B4: 9.05371
• Sterimol/L: 15.785

Surface and Volume Properties

• Accessible surface: 581.023
• Positive charged surface: 364.674
• Negative charged surface: 216.349
• Volume: 322.625
• Hydrophobic surface: 484.893
• Hydrophilic surface: 96.13

Pharmacophoric Properties

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