MMsINC Database Search


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

MMsINC code: MMs02553989

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

Oc1ccc(NC(=O)\C=C\c2ccccc2)cc1C

InChI:

InChI=1/C16H15NO2/c1-12-11-14(8-9-15(12)18)17-16(19)10-7-13-5-3-2-4-6-13/h2-11,18H,1H3,(H,17,19)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0446 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.65921	SlogP: 3.35252	Reactive groups: 0

Topological Properties
Globularity: 0.0135759	Sterimol/B1: 2.10409	Sterimol/B2: 2.40237	Sterimol/B3: 3.22763
Sterimol/B4: 5.7571	Sterimol/L: 17.0062

Surface and Volume Properties
Accessible surface: 506.416	Positive charged surface: 286.474	Negative charged surface: 219.942	Volume: 255.875
Hydrophobic surface: 416.232	Hydrophilic surface: 90.184

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.