MMsINC Database Search


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MMsINC code: MMs00841795

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6801 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -5.08269	SlogP: 2.95874	Reactive groups: 0

Topological Properties
Globularity: 0.0164196	Sterimol/B1: 2.11675	Sterimol/B2: 2.46788	Sterimol/B3: 3.06754
Sterimol/B4: 8.36648	Sterimol/L: 15.3545

Surface and Volume Properties
Accessible surface: 541.416	Positive charged surface: 286.443	Negative charged surface: 249.427	Volume: 284.75
Hydrophobic surface: 423.773	Hydrophilic surface: 117.643

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00841794
CHEMDIV-ZINC00215781