ENAMINE-ZINC06078940

MMsINC code: MMs01652939

• Type: Neutral
• Formula: C₁₈H₂₂N₄O₃
• SMILES: O=C1N(CC(=O)NC(CC)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C18H22N4O3/c1-3-11(2)20-16(23)10-22-17(24)15(21-18(22)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,3,8,10H2,1-2H3,(H,20,23)(H,21,25)/t11-,15+/m1/s1

Potential Energy
Epot(MMFF94)=24.0516 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.399 g/mol
• logS: -3.18252
• SlogP: 1.54547
• Reactive groups: 0

Topological Properties

• Globularity: 0.0700382
• Sterimol/B1: 3.1842
• Sterimol/B2: 3.54433
• Sterimol/B3: 4.69927
• Sterimol/B4: 6.69391
• Sterimol/L: 17.3178

Surface and Volume Properties

• Accessible surface: 610.762
• Positive charged surface: 383.953
• Negative charged surface: 223.382
• Volume: 327.875
• Hydrophobic surface: 395.448
• Hydrophilic surface: 215.314

Pharmacophoric Properties

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