MMsINC Database Search


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

MMsINC code: MMs03065422

Type: Ionized
Formula: C₂₀H₂₃N₂O₂+

SMILES:

O(C)c1cc(ccc1O)C1[NH2+]CCc2c1[nH]c1c2cc(cc1C)C

InChI:

InChI=1/C20H22N2O2/c1-11-8-12(2)18-15(9-11)14-6-7-21-19(20(14)22-18)13-4-5-16(23)17(10-13)24-3/h4-5,8-10,19,21-23H,6-7H2,1-3H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1739 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -3.8184	SlogP: 2.80331	Reactive groups: 0

Topological Properties
Globularity: 0.101907	Sterimol/B1: 3.98575	Sterimol/B2: 4.59125	Sterimol/B3: 5.1437
Sterimol/B4: 6.25995	Sterimol/L: 16.5145

Surface and Volume Properties
Accessible surface: 594.863	Positive charged surface: 434.547	Negative charged surface: 154.707	Volume: 326.125
Hydrophobic surface: 500.327	Hydrophilic surface: 94.536

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

Parent related molecule:

MMs03065421
PUBCHEM-ZINC03738579