MMsINC Database Search


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MMsINC code: MMs02738816

Type: Ionized
Formula: C₁₇H₁₅N₂O₂-

SMILES:

O=C([O-])CCn1c2c(nc1Cc1ccccc1)cccc2

InChI:

InChI=1/C17H16N2O2/c20-17(21)10-11-19-15-9-5-4-8-14(15)18-16(19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6668 kcal/mol

Physical Properties
Molecular Weight: 279.319 g/mol	logS: -3.47155	SlogP: 2.03347	Reactive groups: 0

Topological Properties
Globularity: 0.115141	Sterimol/B1: 2.10773	Sterimol/B2: 4.43207	Sterimol/B3: 4.91512
Sterimol/B4: 7.3966	Sterimol/L: 13.4641

Surface and Volume Properties
Accessible surface: 510.603	Positive charged surface: 275.025	Negative charged surface: 235.578	Volume: 274.75
Hydrophobic surface: 398.851	Hydrophilic surface: 111.752

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:

MMs02738815
PUBCHEM-ZINC00821815