MMsINC Database Search


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MMsINC code: MMs00262321

Type: Ionized
Formula: C₁₅H₁₆NO₂-

SMILES:

O=C([O-])c1c2c(nc(CCCC)c1C)cccc2

InChI:

InChI=1/C15H17NO2/c1-3-4-8-12-10(2)14(15(17)18)11-7-5-6-9-13(11)16-12/h5-7,9H,3-4,8H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8999 kcal/mol

Physical Properties
Molecular Weight: 242.298 g/mol	logS: -3.90934	SlogP: 2.24929	Reactive groups: 0

Topological Properties
Globularity: 0.0656393	Sterimol/B1: 2.42671	Sterimol/B2: 3.97961	Sterimol/B3: 4.18821
Sterimol/B4: 6.10073	Sterimol/L: 14.5008

Surface and Volume Properties
Accessible surface: 476.595	Positive charged surface: 274.712	Negative charged surface: 196.986	Volume: 245.625
Hydrophobic surface: 368.683	Hydrophilic surface: 107.912

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:

MMs00262320
ASINEX-ZINC02064140