MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02361945

Type: Ionized
Formula: C₁₄H₁₂NO₂-

SMILES:

O=C([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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6677 kcal/mol

Physical Properties
Molecular Weight: 226.255 g/mol	logS: -3.45199	SlogP: 1.22307	Reactive groups: 0

Topological Properties
Globularity: 0.17229	Sterimol/B1: 2.44157	Sterimol/B2: 3.46091	Sterimol/B3: 4.40768
Sterimol/B4: 4.88001	Sterimol/L: 13.425

Surface and Volume Properties
Accessible surface: 447.143	Positive charged surface: 242.077	Negative charged surface: 205.066	Volume: 223.375
Hydrophobic surface: 292.577	Hydrophilic surface: 154.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02361944
NCID-ZINC01750451