CHEMBRIDGE-ZINC01263939

MMsINC code: MMs00693663

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₄
• SMILES: O1CCCC1C\N=C\C1C(=O)N(c2cc(C)c(cc2)C)C(=O)N=C1O
• InChI: InChI=1/C18H21N3O4/c1-11-5-6-13(8-12(11)2)21-17(23)15(16(22)20-18(21)24)10-19-9-14-4-3-7-25-14/h5-6,8,10,14-15H,3-4,7,9H2,1-2H3,(H,20,22,24)/b19-10+/t14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=74.0771 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.383 g/mol
• logS: -3.69036
• SlogP: 2.59254
• Reactive groups: 0

Topological Properties

• Globularity: 0.0682268
• Sterimol/B1: 2.59303
• Sterimol/B2: 3.18811
• Sterimol/B3: 4.65569
• Sterimol/B4: 8.87456
• Sterimol/L: 16.1715

Surface and Volume Properties

• Accessible surface: 616.292
• Positive charged surface: 420.277
• Negative charged surface: 196.015
• Volume: 322.125
• Hydrophobic surface: 462.356
• Hydrophilic surface: 153.936

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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