MMsINC Database Search


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MMsINC code: MMs01658437

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)Nc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4622 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.68733	SlogP: 3.58024	Reactive groups: 0

Topological Properties
Globularity: 0.0105632	Sterimol/B1: 2.17617	Sterimol/B2: 3.22075	Sterimol/B3: 3.64225
Sterimol/B4: 5.12151	Sterimol/L: 19.7353

Surface and Volume Properties
Accessible surface: 586.97	Positive charged surface: 339.842	Negative charged surface: 242.327	Volume: 312.375
Hydrophobic surface: 464.348	Hydrophilic surface: 122.622

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