MMsINC Database Search


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MMsINC code: MMs01197858

Type: Ionized
Formula: C₁₉H₁₈NO₂-

SMILES:

O=C([O-])CC(c1ccc(cc1C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19NO2/c1-12-7-8-14(13(2)9-12)16(10-19(21)22)17-11-20-18-6-4-3-5-15(17)18/h3-9,11,16,20H,10H2,1-2H3,(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6301 kcal/mol

Physical Properties
Molecular Weight: 292.358 g/mol	logS: -4.43832	SlogP: 3.05664	Reactive groups: 0

Topological Properties
Globularity: 0.218835	Sterimol/B1: 2.64351	Sterimol/B2: 4.26027	Sterimol/B3: 4.62015
Sterimol/B4: 7.11976	Sterimol/L: 14.5541

Surface and Volume Properties
Accessible surface: 530.657	Positive charged surface: 290.347	Negative charged surface: 239.214	Volume: 295.75
Hydrophobic surface: 407.511	Hydrophilic surface: 123.146

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

MMs01197857
COMGENEX-ZINC06735661