MMsINC Database Search


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MMsINC code: MMs00622594

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1cc(NC(=O)CN2c3c(cccc3)C(=O)C=C2C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.245 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.39158	SlogP: 3.2404	Reactive groups: 1

Topological Properties
Globularity: 0.0801797	Sterimol/B1: 2.32536	Sterimol/B2: 3.6554	Sterimol/B3: 3.7867
Sterimol/B4: 8.11771	Sterimol/L: 16.8317

Surface and Volume Properties
Accessible surface: 567.366	Positive charged surface: 344.653	Negative charged surface: 222.713	Volume: 308.75
Hydrophobic surface: 479.368	Hydrophilic surface: 87.998

Pharmacophoric Properties
Hydrogen bond donors: 1	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.