ENAMINE-ZINC03147371

MMsINC code: MMs01291318

• Type: Neutral
• Formula: C₁₉H₂₃N₂O₃-
• SMILES: O=C([O-])C1N(C(=O)CC)C(c2[nH]c3c(c2C1)cccc3)CC(C)C
• InChI: InChI=1/C19H24N2O3/c1-4-17(22)21-15(9-11(2)3)18-13(10-16(21)19(23)24)12-7-5-6-8-14(12)20-18/h5-8,11,15-16,20H,4,9-10H2,1-3H3,(H,23,24)/p-1/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=62.3521 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.404 g/mol
• logS: -4.07655
• SlogP: 2.26377
• Reactive groups: 0

Topological Properties

• Globularity: 0.20162
• Sterimol/B1: 2.4476
• Sterimol/B2: 2.67864
• Sterimol/B3: 5.58617
• Sterimol/B4: 7.7932
• Sterimol/L: 15.0543

Surface and Volume Properties

• Accessible surface: 556.955
• Positive charged surface: 340.137
• Negative charged surface: 212.092
• Volume: 326.625
• Hydrophobic surface: 406.353
• Hydrophilic surface: 150.602

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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