MMsINC Database Search


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MMsINC code: MMs03842983

Type: Ionized
Formula: C₁₉H₂₀NO+

SMILES:

o1c(ccc1C[NH2+]C(C)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H19NO/c1-15(16-8-4-2-5-9-16)20-14-18-12-13-19(21-18)17-10-6-3-7-11-17/h2-13,15,20H,14H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9093 kcal/mol

Physical Properties
Molecular Weight: 278.375 g/mol	logS: -5.34285	SlogP: 4.1331	Reactive groups: 0

Topological Properties
Globularity: 0.0734885	Sterimol/B1: 3.65439	Sterimol/B2: 3.79628	Sterimol/B3: 3.86965
Sterimol/B4: 7.62815	Sterimol/L: 14.2373

Surface and Volume Properties
Accessible surface: 566.784	Positive charged surface: 338.023	Negative charged surface: 228.761	Volume: 299.5
Hydrophobic surface: 531.105	Hydrophilic surface: 35.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03842982
PUBCHEM-ZINC06697129