MMsINC Database Search


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MMsINC code: MMs03284036

Type: Ionized
Formula: C₁₇H₁₈NO₂-

SMILES:

O=C([O-])c1c2c(nc3c1CCCCC3)cc(cc2C)C

InChI:

InChI=1/C17H19NO2/c1-10-8-11(2)15-14(9-10)18-13-7-5-3-4-6-12(13)16(15)17(19)20/h8-9H,3-7H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9668 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -4.75514	SlogP: 2.48398	Reactive groups: 0

Topological Properties
Globularity: 0.047119	Sterimol/B1: 2.46217	Sterimol/B2: 3.09978	Sterimol/B3: 3.30703
Sterimol/B4: 7.14829	Sterimol/L: 13.7851

Surface and Volume Properties
Accessible surface: 483.198	Positive charged surface: 296.539	Negative charged surface: 181.341	Volume: 267.625
Hydrophobic surface: 407.506	Hydrophilic surface: 75.692

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:

MMs03284035
PUBCHEM-ZINC05488663