MMsINC Database Search


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

MMsINC code: MMs02518106

Type: Ionized
Formula: C₂₀H₁₉N₂O₃+

SMILES:

O1C2=CC(=O)c3c(C2=Nc2cc(ccc12)C(O)C([NH2+]C)C)cccc3

InChI:

InChI=1/C20H18N2O3/c1-11(21-2)20(24)12-7-8-17-15(9-12)22-19-14-6-4-3-5-13(14)16(23)10-18(19)25-17/h3-11,20-21,24H,1-2H3/p+1/t11-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4841 kcal/mol

Physical Properties
Molecular Weight: 335.383 g/mol	logS: -4.99375	SlogP: 1.9906	Reactive groups: 1

Topological Properties
Globularity: 0.0394095	Sterimol/B1: 2.35026	Sterimol/B2: 4.71361	Sterimol/B3: 5.02859
Sterimol/B4: 5.77535	Sterimol/L: 17.4225

Surface and Volume Properties
Accessible surface: 590.327	Positive charged surface: 393.665	Negative charged surface: 196.662	Volume: 322.375
Hydrophobic surface: 436.586	Hydrophilic surface: 153.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

Parent related molecule:

MMs02518105
NCID-ZINC06019713