PUBCHEM-ZINC06912720

MMsINC code: MMs03902061

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₄
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(=O)c1n(c2c(cc(cc2)C)c1)C)C
• InChI: InChI=1/C19H23N3O4/c1-11-6-7-14-13(9-11)10-16(21(14)3)17(23)20-12(2)18(24)22-8-4-5-15(22)19(25)26/h6-7,9-10,12,15H,4-5,8H2,1-3H3,(H,20,23)(H,25,26)/t12-,15-/m0/s1

Potential Energy
Epot(MMFF94)=71.0875 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.41 g/mol
• logS: -3.28377
• SlogP: 2.03982
• Reactive groups: 0

Topological Properties

• Globularity: 0.0278163
• Sterimol/B1: 3.04224
• Sterimol/B2: 3.20115
• Sterimol/B3: 3.71788
• Sterimol/B4: 7.36505
• Sterimol/L: 18.113

Surface and Volume Properties

• Accessible surface: 620.667
• Positive charged surface: 405.088
• Negative charged surface: 210.543
• Volume: 342
• Hydrophobic surface: 460.555
• Hydrophilic surface: 160.112

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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