MMsINC Database Search


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MMsINC code: MMs01562155

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(OCC(=O)Nc1ccccc1)=O

InChI:

InChI=1/C19H18N2O4/c22-17(20-15-5-2-1-3-6-15)13-25-19(24)14-8-10-16(11-9-14)21-12-4-7-18(21)23/h1-3,5-6,8-11H,4,7,12-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8902 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.09167	SlogP: 2.6089	Reactive groups: 0

Topological Properties
Globularity: 0.0116686	Sterimol/B1: 2.67571	Sterimol/B2: 2.75964	Sterimol/B3: 2.86493
Sterimol/B4: 6.63995	Sterimol/L: 20.3142

Surface and Volume Properties
Accessible surface: 606.407	Positive charged surface: 373.088	Negative charged surface: 233.319	Volume: 316.875
Hydrophobic surface: 485.16	Hydrophilic surface: 121.247

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.