BACHEM-ZINC02560933

MMsINC code: MMs00484037

• Type: Neutral
• Formula: C₁₉H₂₆N₆O₂
• SMILES: O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C(N)C)CCCNC(N)=N
• InChI: InChI=1/C19H26N6O2/c1-12(20)17(26)25-16(7-4-10-23-19(21)22)18(27)24-15-9-8-13-5-2-3-6-14(13)11-15/h2-3,5-6,8-9,11-12,16H,4,7,10,20H2,1H3,(H,24,27)(H,25,26)(H4,21,22,23)/t12-,16-/m0/s1

Potential Energy
Epot(MMFF94)=68.0403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.457 g/mol
• logS: -4.38007
• SlogP: 0.87357
• Reactive groups: 0

Topological Properties

• Globularity: 0.097771
• Sterimol/B1: 2.93653
• Sterimol/B2: 3.64212
• Sterimol/B3: 5.03542
• Sterimol/B4: 8.5151
• Sterimol/L: 19.0022

Surface and Volume Properties

• Accessible surface: 671.059
• Positive charged surface: 446.272
• Negative charged surface: 214.318
• Volume: 360.75
• Hydrophobic surface: 390.363
• Hydrophilic surface: 280.696

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 1