MMsINC Database Search


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MMsINC code: MMs01702228

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

O=C(Nc1cc(C)c(cc1)C)C[NH+](Cc1ccc(cc1)C)C

InChI:

InChI=1/C19H24N2O/c1-14-5-8-17(9-6-14)12-21(4)13-19(22)20-18-10-7-15(2)16(3)11-18/h5-11H,12-13H2,1-4H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1266 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -4.65013	SlogP: 2.53166	Reactive groups: 0

Topological Properties
Globularity: 0.0276092	Sterimol/B1: 2.85788	Sterimol/B2: 3.32674	Sterimol/B3: 3.46377
Sterimol/B4: 5.40573	Sterimol/L: 19.2258

Surface and Volume Properties
Accessible surface: 611.981	Positive charged surface: 411.135	Negative charged surface: 200.846	Volume: 326.625
Hydrophobic surface: 543.436	Hydrophilic surface: 68.545

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:

MMs01702227
ENAMINE-ZINC06839546