MMsINC Database Search


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MMsINC code: MMs03610206

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

Oc1c(cc(cc1C)\C=C/1\NC(=O)N(Cc2ccccc2)C\1=O)C

InChI:

InChI=1/C19H18N2O3/c1-12-8-15(9-13(2)17(12)22)10-16-18(23)21(19(24)20-16)11-14-6-4-3-5-7-14/h3-10,22H,11H2,1-2H3,(H,20,24)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3372 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.10065	SlogP: 3.36834	Reactive groups: 0

Topological Properties
Globularity: 0.056117	Sterimol/B1: 3.38096	Sterimol/B2: 3.43666	Sterimol/B3: 4.647
Sterimol/B4: 5.37643	Sterimol/L: 15.6834

Surface and Volume Properties
Accessible surface: 556.095	Positive charged surface: 344.361	Negative charged surface: 211.733	Volume: 311.625
Hydrophobic surface: 423.674	Hydrophilic surface: 132.421

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.