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MMsINC code: MMs02881675

Type: Ionized
Formula: C₁₆H₁₉N₂O+

SMILES:

O(CC=C)c1cc(ccc1)C[NH2+]Cc1ccncc1

InChI:

InChI=1/C16H18N2O/c1-2-10-19-16-5-3-4-15(11-16)13-18-12-14-6-8-17-9-7-14/h2-9,11,18H,1,10,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8888 kcal/mol

Physical Properties
Molecular Weight: 255.341 g/mol	logS: -2.15736	SlogP: 2.4428	Reactive groups: 0

Topological Properties
Globularity: 0.0770619	Sterimol/B1: 2.42445	Sterimol/B2: 3.38243	Sterimol/B3: 4.06574
Sterimol/B4: 7.8071	Sterimol/L: 15.4387

Surface and Volume Properties
Accessible surface: 550.265	Positive charged surface: 383.026	Negative charged surface: 167.239	Volume: 274.375
Hydrophobic surface: 435.747	Hydrophilic surface: 114.518

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02881674
PUBCHEM-ZINC02178170