MMsINC Database Search


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MMsINC code: MMs02547503

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

O=C([O-])\C=C\c1n2C=C(C=Cc2nc1-c1ccc(cc1)C)C

InChI:

InChI=1/C18H16N2O2/c1-12-3-6-14(7-4-12)18-15(8-10-17(21)22)20-11-13(2)5-9-16(20)19-18/h3-11H,1-2H3,(H,21,22)/p-1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.231 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -4.39036	SlogP: 2.50922	Reactive groups: 0

Topological Properties
Globularity: 0.0393612	Sterimol/B1: 2.87239	Sterimol/B2: 3.5462	Sterimol/B3: 4.3682
Sterimol/B4: 6.98242	Sterimol/L: 15.6783

Surface and Volume Properties
Accessible surface: 552.5	Positive charged surface: 292.912	Negative charged surface: 259.588	Volume: 285.875
Hydrophobic surface: 435.971	Hydrophilic surface: 116.529

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:

MMs02547502
OAKWOOD-ZINC02599670