MMsINC Database Search


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

MMsINC code: MMs02692933

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

O(c1ccc(NC(=O)\C=C\c2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C21H17NO2/c23-21(16-11-17-7-3-1-4-8-17)22-18-12-14-20(15-13-18)24-19-9-5-2-6-10-19/h1-16H,(H,22,23)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1961 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -5.6434	SlogP: 5.1308	Reactive groups: 0

Topological Properties
Globularity: 0.0355491	Sterimol/B1: 3.75996	Sterimol/B2: 3.77992	Sterimol/B3: 3.84596
Sterimol/B4: 4.30209	Sterimol/L: 20.8664

Surface and Volume Properties
Accessible surface: 603.343	Positive charged surface: 322.148	Negative charged surface: 281.195	Volume: 317.375
Hydrophobic surface: 557.976	Hydrophilic surface: 45.367

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