MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03358545

Type: Ionized
Formula: C₁₉H₂₀NO₂-

SMILES:

O=C([O-])C1(CCC(Nc2ccccc2)C1C)c1ccccc1

InChI:

InChI=1/C19H21NO2/c1-14-17(20-16-10-6-3-7-11-16)12-13-19(14,18(21)22)15-8-4-2-5-9-15/h2-11,14,17,20H,12-13H2,1H3,(H,21,22)/p-1/t14-,17+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8562 kcal/mol

Physical Properties
Molecular Weight: 294.374 g/mol	logS: -3.97204	SlogP: 2.5849	Reactive groups: 0

Topological Properties
Globularity: 0.196846	Sterimol/B1: 2.1483	Sterimol/B2: 2.18251	Sterimol/B3: 5.23042
Sterimol/B4: 8.96255	Sterimol/L: 13.8443

Surface and Volume Properties
Accessible surface: 513.466	Positive charged surface: 292.672	Negative charged surface: 220.793	Volume: 302.375
Hydrophobic surface: 429.946	Hydrophilic surface: 83.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03358544
PUBCHEM-ZINC05720881