MMsINC Database Search


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MMsINC code: MMs01120539

Type: Ionized
Formula: C₁₈H₁₉N₂O+

SMILES:

O(C)c1ccccc1C1[NH2+]CCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C18H18N2O/c1-21-16-9-5-3-7-14(16)17-18-13(10-11-19-17)12-6-2-4-8-15(12)20-18/h2-9,17,19-20H,10-11H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4414 kcal/mol

Physical Properties
Molecular Weight: 279.363 g/mol	logS: -3.54596	SlogP: 2.48087	Reactive groups: 0

Topological Properties
Globularity: 0.123913	Sterimol/B1: 2.21994	Sterimol/B2: 4.62116	Sterimol/B3: 5.08895
Sterimol/B4: 5.66919	Sterimol/L: 14.6898

Surface and Volume Properties
Accessible surface: 527.348	Positive charged surface: 376.22	Negative charged surface: 145.655	Volume: 286.125
Hydrophobic surface: 474.91	Hydrophilic surface: 52.438

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

MMs01120538
COMGENEX-ZINC00187508