MMsINC Database Search


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

MMsINC code: MMs03961344

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O=C1N(CC(O)=O)C(c2c1cccc2)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C20H18N2O3/c1-12-18(15-9-5-6-10-16(15)21(12)2)19-13-7-3-4-8-14(13)20(25)22(19)11-17(23)24/h3-10,19H,11H2,1-2H3,(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0217 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -3.80846	SlogP: 3.57122	Reactive groups: 0

Topological Properties
Globularity: 0.478434	Sterimol/B1: 2.46551	Sterimol/B2: 2.64084	Sterimol/B3: 7.22146
Sterimol/B4: 7.52505	Sterimol/L: 12.7233

Surface and Volume Properties
Accessible surface: 533.169	Positive charged surface: 337.503	Negative charged surface: 194.822	Volume: 318.625
Hydrophobic surface: 419.464	Hydrophilic surface: 113.705

Pharmacophoric Properties
Hydrogen bond donors: 2	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.