MMsINC Database Search


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MMsINC code: MMs02011323

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1ccc(NC(=O)C(=O)c2c3c(n(C)c2C)cccc3)cc1

InChI:

InChI=1/C19H18N2O3/c1-12-17(15-6-4-5-7-16(15)21(12)2)18(22)19(23)20-13-8-10-14(24-3)11-9-13/h4-11H,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.439 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.2339	SlogP: 3.67592	Reactive groups: 0

Topological Properties
Globularity: 0.0650166	Sterimol/B1: 2.07703	Sterimol/B2: 3.82429	Sterimol/B3: 4.13869
Sterimol/B4: 8.52783	Sterimol/L: 17.2962

Surface and Volume Properties
Accessible surface: 576.781	Positive charged surface: 361.282	Negative charged surface: 211.552	Volume: 313.875
Hydrophobic surface: 498.416	Hydrophilic surface: 78.365

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.