MMsINC Database Search


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MMsINC code: MMs02282509

Type: Ionized
Formula: C₁₉H₂₁N₂O+

SMILES:

O(C)c1cc2[nH]c3CC[NH+](Cc3c2cc1)Cc1ccccc1

InChI:

InChI=1/C19H20N2O/c1-22-15-7-8-16-17-13-21(12-14-5-3-2-4-6-14)10-9-18(17)20-19(16)11-15/h2-8,11,20H,9-10,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5897 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -3.67691	SlogP: 2.85047	Reactive groups: 0

Topological Properties
Globularity: 0.0524012	Sterimol/B1: 2.93111	Sterimol/B2: 3.77757	Sterimol/B3: 3.88925
Sterimol/B4: 5.33333	Sterimol/L: 18.7148

Surface and Volume Properties
Accessible surface: 565.137	Positive charged surface: 396.716	Negative charged surface: 162.61	Volume: 304.5
Hydrophobic surface: 509.616	Hydrophilic surface: 55.521

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

MMs02282508
NCID-ZINC01640509