BACHEM-ZINC02561058

MMsINC code: MMs00484144

• Type: Neutral
• Formula: C₁₉H₂₁N₅O₃
• SMILES: OCC(NC(=O)C(N)Cc1nc[nH]c1)C(=O)Nc1cc2c(cc1)cccc2
• InChI: InChI=1/C19H21N5O3/c20-16(8-15-9-21-11-22-15)18(26)24-17(10-25)19(27)23-14-6-5-12-3-1-2-4-13(12)7-14/h1-7,9,11,16-17,25H,8,10,20H2,(H,21,22)(H,23,27)(H,24,26)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=102.927 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.409 g/mol
• logS: -3.71275
• SlogP: 0.54847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0325144
• Sterimol/B1: 3.04042
• Sterimol/B2: 3.45165
• Sterimol/B3: 3.68084
• Sterimol/B4: 6.97877
• Sterimol/L: 19.6364

Surface and Volume Properties

• Accessible surface: 653.897
• Positive charged surface: 434.899
• Negative charged surface: 208.411
• Volume: 343.25
• Hydrophobic surface: 431.547
• Hydrophilic surface: 222.35

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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