MMsINC Database Search


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

MMsINC code: MMs02369806

Type: Neutral
Formula: C₂₁H₂₀NO₃+

SMILES:

O(C)c1cc2c(cc1OC)ccc1c3cc(OC)ccc3c[n+](c12)C

InChI:

InChI=1/C21H20NO3/c1-22-12-14-5-7-15(23-2)10-17(14)16-8-6-13-9-19(24-3)20(25-4)11-18(13)21(16)22/h5-12H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.134 kcal/mol

Physical Properties
Molecular Weight: 334.395 g/mol	logS: -5.74994	SlogP: 4.3557	Reactive groups: 0

Topological Properties
Globularity: 0.0349843	Sterimol/B1: 2.16807	Sterimol/B2: 2.21323	Sterimol/B3: 4.65444
Sterimol/B4: 7.48577	Sterimol/L: 17.4095

Surface and Volume Properties
Accessible surface: 574.668	Positive charged surface: 437.398	Negative charged surface: 115.549	Volume: 325.875
Hydrophobic surface: 509.744	Hydrophilic surface: 64.924

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.