MMsINC Database Search


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MMsINC code: MMs01050447

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1N(c2c(CC1)cccc2)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1239 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.85547	SlogP: 2.80707	Reactive groups: 0

Topological Properties
Globularity: 0.101948	Sterimol/B1: 3.00164	Sterimol/B2: 4.8857	Sterimol/B3: 5.15492
Sterimol/B4: 5.21469	Sterimol/L: 15.9009

Surface and Volume Properties
Accessible surface: 569.414	Positive charged surface: 333.431	Negative charged surface: 235.982	Volume: 309.875
Hydrophobic surface: 454.074	Hydrophilic surface: 115.34

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.