MMsINC Database Search


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MMsINC code: MMs00273389

Type: Ionized
Formula: C₁₉H₂₀NO₂-

SMILES:

O=C([O-])\C=C\c1ccc(cc1)-c1ncc(cc1)CCCCC

InChI:

InChI=1/C19H21NO2/c1-2-3-4-5-16-8-12-18(20-14-16)17-10-6-15(7-11-17)9-13-19(21)22/h6-14H,2-5H2,1H3,(H,21,22)/p-1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7436 kcal/mol

Physical Properties
Molecular Weight: 294.374 g/mol	logS: -5.47894	SlogP: 3.24437	Reactive groups: 0

Topological Properties
Globularity: 0.027256	Sterimol/B1: 2.62556	Sterimol/B2: 3.00898	Sterimol/B3: 4.24489
Sterimol/B4: 4.32546	Sterimol/L: 21.3007

Surface and Volume Properties
Accessible surface: 604.336	Positive charged surface: 363.283	Negative charged surface: 235.923	Volume: 308.125
Hydrophobic surface: 457.603	Hydrophilic surface: 146.733

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

MMs00273388
ASINEX-ZINC02494756