MMsINC Database Search


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

MMsINC code: MMs00568752

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

o1c2cc(NC(=O)C3C(C)(C)C3C=C(C)C)ccc2c2c1cccc2

InChI:

InChI=1/C22H23NO2/c1-13(2)11-17-20(22(17,3)4)21(24)23-14-9-10-16-15-7-5-6-8-18(15)25-19(16)12-14/h5-12,17,20H,1-4H3,(H,23,24)/t17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1985 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -7.55692	SlogP: 5.7629	Reactive groups: 0

Topological Properties
Globularity: 0.044192	Sterimol/B1: 2.6541	Sterimol/B2: 3.2257	Sterimol/B3: 4.62434
Sterimol/B4: 6.90282	Sterimol/L: 19.1784

Surface and Volume Properties
Accessible surface: 623.002	Positive charged surface: 372.68	Negative charged surface: 239.379	Volume: 342.25
Hydrophobic surface: 575.055	Hydrophilic surface: 47.947

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.