MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00077970

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1N(CCC(=O)NC(C)c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C19H18N2O3/c1-13(14-7-3-2-4-8-14)20-17(22)11-12-21-18(23)15-9-5-6-10-16(15)19(21)24/h2-10,13H,11-12H2,1H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7991 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.08433	SlogP: 2.6456	Reactive groups: 0

Topological Properties
Globularity: 0.0591334	Sterimol/B1: 2.25589	Sterimol/B2: 2.94773	Sterimol/B3: 4.59608
Sterimol/B4: 6.47141	Sterimol/L: 18.0819

Surface and Volume Properties
Accessible surface: 592.533	Positive charged surface: 335.021	Negative charged surface: 257.512	Volume: 312.25
Hydrophobic surface: 458.456	Hydrophilic surface: 134.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.