ENAMINE-ZINC03333943

MMsINC code: MMs01378534

• Type: Neutral
• Formula: C₁₈H₂₂N₄O₃
• SMILES: O=C1N(CC(=O)NCC(C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C18H22N4O3/c1-11(2)8-20-16(23)10-22-17(24)15(21-18(22)25)7-12-9-19-14-6-4-3-5-13(12)14/h3-6,9,11,15,19H,7-8,10H2,1-2H3,(H,20,23)(H,21,25)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=25.4191 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.399 g/mol
• logS: -3.05708
• SlogP: 1.40297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0607696
• Sterimol/B1: 2.43547
• Sterimol/B2: 4.19616
• Sterimol/B3: 5.73505
• Sterimol/B4: 5.83082
• Sterimol/L: 18.4548

Surface and Volume Properties

• Accessible surface: 609.213
• Positive charged surface: 389.371
• Negative charged surface: 216.069
• Volume: 328.25
• Hydrophobic surface: 390.933
• Hydrophilic surface: 218.28

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1