MMsINC Database Search


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MMsINC code: MMs02293774

Type: Ionized
Formula: C₁₉H₁₆NO₂-

SMILES:

O=C([O-])c1ccccc1C1CCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C19H17NO2/c21-19(22)16-8-2-1-6-12(16)14-9-5-10-15-13-7-3-4-11-17(13)20-18(14)15/h1-4,6-8,11,14,20H,5,9-10H2,(H,21,22)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0792 kcal/mol

Physical Properties
Molecular Weight: 290.342 g/mol	logS: -4.6359	SlogP: 2.99957	Reactive groups: 0

Topological Properties
Globularity: 0.144495	Sterimol/B1: 3.69555	Sterimol/B2: 4.19535	Sterimol/B3: 4.63222
Sterimol/B4: 6.49102	Sterimol/L: 13.9721

Surface and Volume Properties
Accessible surface: 512.708	Positive charged surface: 288.293	Negative charged surface: 219.201	Volume: 285.875
Hydrophobic surface: 421.233	Hydrophilic surface: 91.475

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:

MMs02293773
NCID-ZINC01655153