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MMsINC code: MMs03495569

Type: Tautomer
Formula: C₁₉H₂₀N₂O₃

SMILES:

OC=1N(N(C(=O)C=1CCC(O)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H20N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,14,22-23H,12-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.725 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.68036	SlogP: 3.3854	Reactive groups: 0

Topological Properties
Globularity: 0.0827136	Sterimol/B1: 2.53831	Sterimol/B2: 4.36302	Sterimol/B3: 5.31033
Sterimol/B4: 6.31028	Sterimol/L: 14.9235

Surface and Volume Properties
Accessible surface: 570.651	Positive charged surface: 348.574	Negative charged surface: 222.077	Volume: 319.25
Hydrophobic surface: 450.649	Hydrophilic surface: 120.002

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Parent related molecule:

MMs03495568
PUBCHEM-ZINC06020483