MMsINC Database Search


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MMsINC code: MMs00139325

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C(=O)c1c2c(n(c1)CC(=O)NCc1ccccc1)cccc2)C

InChI:

InChI=1/C19H18N2O3/c1-24-19(23)16-12-21(17-10-6-5-9-15(16)17)13-18(22)20-11-14-7-3-2-4-8-14/h2-10,12H,11,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1489 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.89099	SlogP: 3.2771	Reactive groups: 0

Topological Properties
Globularity: 0.0289227	Sterimol/B1: 2.54628	Sterimol/B2: 2.92136	Sterimol/B3: 3.46673
Sterimol/B4: 9.495	Sterimol/L: 17.8016

Surface and Volume Properties
Accessible surface: 607.75	Positive charged surface: 380.848	Negative charged surface: 221.208	Volume: 313
Hydrophobic surface: 513.168	Hydrophilic surface: 94.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules: no related molecules available.