MMsINC Database Search


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

MMsINC code: MMs00328483

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1cc2c(N(CCc3ccccc3)C(=O)C2NC(=O)C)cc1

InChI:

InChI=1/C19H20N2O3/c1-13(22)20-18-16-12-15(24-2)8-9-17(16)21(19(18)23)11-10-14-6-4-3-5-7-14/h3-9,12,18H,10-11H2,1-2H3,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.426 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.66306	SlogP: 2.55717	Reactive groups: 0

Topological Properties
Globularity: 0.0392529	Sterimol/B1: 2.4483	Sterimol/B2: 2.45646	Sterimol/B3: 3.95935
Sterimol/B4: 10.7955	Sterimol/L: 15.6641

Surface and Volume Properties
Accessible surface: 589.022	Positive charged surface: 378.347	Negative charged surface: 210.676	Volume: 319.375
Hydrophobic surface: 503.683	Hydrophilic surface: 85.339

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.