MMsINC Database Search


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MMsINC code: MMs00710800

Type: Ionized
Formula: C₂₀H₂₃N₂O₂+

SMILES:

O(C)c1cc2CC[NH+](Cc2cc1OC)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2O2/c1-23-19-9-14-7-8-22(12-15(14)10-20(19)24-2)13-16-11-21-18-6-4-3-5-17(16)18/h3-6,9-11,21H,7-8,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2994 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -3.57437	SlogP: 2.85907	Reactive groups: 0

Topological Properties
Globularity: 0.142639	Sterimol/B1: 3.36779	Sterimol/B2: 3.58608	Sterimol/B3: 5.52198
Sterimol/B4: 7.02488	Sterimol/L: 16.024

Surface and Volume Properties
Accessible surface: 593.202	Positive charged surface: 447.826	Negative charged surface: 142.003	Volume: 330.125
Hydrophobic surface: 521.715	Hydrophilic surface: 71.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs00710799
CHEMBRIDGE-ZINC02490674