PUBCHEM-ZINC06591504

MMsINC code: MMs03810504

• Type: Ionized
• Formula: C₁₉H₂₃N₂O₃-
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C1CCC(CC1)C
• InChI: InChI=1/C19H24N2O3/c1-12-6-8-13(9-7-12)18(22)21-17(19(23)24)10-14-11-20-16-5-3-2-4-15(14)16/h2-5,11-13,17,20H,6-10H2,1H3,(H,21,22)(H,23,24)/p-1/t12-,13+,17-/m1/s1

Potential Energy
Epot(MMFF94)=44.3399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.404 g/mol
• logS: -4.50841
• SlogP: 1.77137
• Reactive groups: 0

Topological Properties

• Globularity: 0.151918
• Sterimol/B1: 2.85167
• Sterimol/B2: 3.25905
• Sterimol/B3: 4.7336
• Sterimol/B4: 8.95473
• Sterimol/L: 13.5553

Surface and Volume Properties

• Accessible surface: 556.243
• Positive charged surface: 351.262
• Negative charged surface: 202.081
• Volume: 323.75
• Hydrophobic surface: 401.304
• Hydrophilic surface: 154.939

Pharmacophoric Properties

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