MMsINC Database Search


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MMsINC code: MMs02361944

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

OC(=O)c1ccc(cc1)Cc1ccc(N)cc1

InChI:

InChI=1/C14H13NO2/c15-13-7-3-11(4-8-13)9-10-1-5-12(6-2-10)14(16)17/h1-8H,9,15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6945 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.19154	SlogP: 2.55777	Reactive groups: 0

Topological Properties
Globularity: 0.144804	Sterimol/B1: 2.44773	Sterimol/B2: 3.74857	Sterimol/B3: 3.92631
Sterimol/B4: 5.21455	Sterimol/L: 13.9861

Surface and Volume Properties
Accessible surface: 444.27	Positive charged surface: 266.978	Negative charged surface: 177.291	Volume: 225.125
Hydrophobic surface: 287.926	Hydrophilic surface: 156.344

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02361945
NCID-ZINC01750451