MMsINC Database Search


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MMsINC code: MMs00832396

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O1c2c(-c3c(C1=O)c(nc1CCC(Cc13)C)NC(=O)C)cccc2

InChI:

InChI=1/C19H18N2O3/c1-10-7-8-14-13(9-10)16-12-5-3-4-6-15(12)24-19(23)17(16)18(21-14)20-11(2)22/h3-6,10H,7-9H2,1-2H3,(H,20,21,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.335 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -5.55816	SlogP: 3.36434	Reactive groups: 0

Topological Properties
Globularity: 0.0306896	Sterimol/B1: 2.78509	Sterimol/B2: 3.01851	Sterimol/B3: 3.13086
Sterimol/B4: 9.50777	Sterimol/L: 13.8338

Surface and Volume Properties
Accessible surface: 531.177	Positive charged surface: 335.446	Negative charged surface: 186.443	Volume: 299.375
Hydrophobic surface: 402.35	Hydrophilic surface: 128.827

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.