MMsINC Database Search


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MMsINC code: MMs00111332

Type: Ionized
Formula: C₂₀H₂₃N₂O₂+

SMILES:

O(C)c1cc(ccc1OC)C[NH+]1CCc2c([nH]c3c2cccc3)C1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7482 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -3.72729	SlogP: 2.85907	Reactive groups: 0

Topological Properties
Globularity: 0.139538	Sterimol/B1: 2.27524	Sterimol/B2: 4.5714	Sterimol/B3: 5.12481
Sterimol/B4: 7.13504	Sterimol/L: 17.27

Surface and Volume Properties
Accessible surface: 597.787	Positive charged surface: 456.181	Negative charged surface: 136.626	Volume: 330.5
Hydrophobic surface: 534.989	Hydrophilic surface: 62.798

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

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Parent related molecule:

MMs00111331
ASINEX-ZINC00293222