MMsINC Database Search


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MMsINC code: MMs03071195

Type: Ionized
Formula: C₂₀H₁₈NO₂-

SMILES:

O=C([O-])c1c2c(nc(c1)-c1cc(ccc1C)C)c(ccc2C)C

InChI:

InChI=1/C20H19NO2/c1-11-5-6-12(2)15(9-11)17-10-16(20(22)23)18-13(3)7-8-14(4)19(18)21-17/h5-10H,1-4H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4312 kcal/mol

Physical Properties
Molecular Weight: 304.369 g/mol	logS: -6.18068	SlogP: 3.49898	Reactive groups: 0

Topological Properties
Globularity: 0.111258	Sterimol/B1: 2.40691	Sterimol/B2: 4.06986	Sterimol/B3: 5.49992
Sterimol/B4: 6.93941	Sterimol/L: 14.5729

Surface and Volume Properties
Accessible surface: 543.218	Positive charged surface: 289.611	Negative charged surface: 246.387	Volume: 308.375
Hydrophobic surface: 461.934	Hydrophilic surface: 81.284

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

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Parent related molecule:

MMs03071194
PUBCHEM-ZINC03756511