MMsINC Database Search


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MMsINC code: MMs00084642

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

o1c(cnc1-c1ccc(cc1)C(OC)=O)-c1ccc(N(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4979 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -5.58939	SlogP: 3.8612	Reactive groups: 0

Topological Properties
Globularity: 0.00388183	Sterimol/B1: 2.14366	Sterimol/B2: 2.37717	Sterimol/B3: 2.51553
Sterimol/B4: 7.05842	Sterimol/L: 20.1808

Surface and Volume Properties
Accessible surface: 603.375	Positive charged surface: 434.231	Negative charged surface: 169.144	Volume: 319
Hydrophobic surface: 534.343	Hydrophilic surface: 69.032

Pharmacophoric Properties
Hydrogen bond donors: 0	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.