MMsINC Database Search


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

MMsINC code: MMs00376728

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

o1c2cc(NC(=O)c3cc(OCC)ccc3)ccc2c2c1cccc2

InChI:

InChI=1/C21H17NO3/c1-2-24-16-7-5-6-14(12-16)21(23)22-15-10-11-18-17-8-3-4-9-19(17)25-20(18)13-15/h3-13H,2H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6397 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -7.02447	SlogP: 5.237	Reactive groups: 0

Topological Properties
Globularity: 0.0105325	Sterimol/B1: 2.52719	Sterimol/B2: 2.66363	Sterimol/B3: 3.17902
Sterimol/B4: 6.57415	Sterimol/L: 20.5642

Surface and Volume Properties
Accessible surface: 597.734	Positive charged surface: 344.995	Negative charged surface: 241.966	Volume: 319.375
Hydrophobic surface: 516.596	Hydrophilic surface: 81.138

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.