MMsINC Database Search


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MMsINC code: MMs03071551

Type: Ionized
Formula: C₂₀H₁₈NO₂-

SMILES:

O=C([O-])c1c2c(nc(c1)-c1ccc(cc1)CC)cc(cc2C)C

InChI:

InChI=1/C20H19NO2/c1-4-14-5-7-15(8-6-14)17-11-16(20(22)23)19-13(3)9-12(2)10-18(19)21-17/h5-11H,4H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8351 kcal/mol

Physical Properties
Molecular Weight: 304.369 g/mol	logS: -6.53543	SlogP: 3.44451	Reactive groups: 0

Topological Properties
Globularity: 0.027389	Sterimol/B1: 2.47999	Sterimol/B2: 3.78902	Sterimol/B3: 5.28393
Sterimol/B4: 5.75258	Sterimol/L: 16.6479

Surface and Volume Properties
Accessible surface: 572.45	Positive charged surface: 308.63	Negative charged surface: 252.828	Volume: 307.125
Hydrophobic surface: 459.923	Hydrophilic surface: 112.527

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:

MMs03071550
PUBCHEM-ZINC03756938