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MMsINC code: MMs01856970

Type: Ionized
Formula: C₁₄H₁₉N₂O+

SMILES:

O=C1Nc2cc(ccc2C=C1C[NH2+]CCC)C

InChI:

InChI=1/C14H18N2O/c1-3-6-15-9-12-8-11-5-4-10(2)7-13(11)16-14(12)17/h4-5,7-8,15H,3,6,9H2,1-2H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.4907 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -2.97023	SlogP: 1.30392	Reactive groups: 0

Topological Properties
Globularity: 0.0235428	Sterimol/B1: 2.84375	Sterimol/B2: 3.34988	Sterimol/B3: 3.44447
Sterimol/B4: 4.58915	Sterimol/L: 16.7731

Surface and Volume Properties
Accessible surface: 489.955	Positive charged surface: 346.898	Negative charged surface: 143.056	Volume: 245.5
Hydrophobic surface: 385.418	Hydrophilic surface: 104.537

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:

MMs01856969
IBS-ZINC02416476