MMsINC Database Search


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

MMsINC code: MMs02901450

Type: Neutral
Formula: C₂₂H₁₇NO₂

SMILES:

Oc1cc(C)c(NC=2c3c(cccc3)C(=O)C=2c2ccccc2)cc1

InChI:

InChI=1/C22H17NO2/c1-14-13-16(24)11-12-19(14)23-21-17-9-5-6-10-18(17)22(25)20(21)15-7-3-2-4-8-15/h2-13,23-24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.51 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -5.55037	SlogP: 4.87732	Reactive groups: 1

Topological Properties
Globularity: 0.184021	Sterimol/B1: 2.38117	Sterimol/B2: 2.55923	Sterimol/B3: 5.8275
Sterimol/B4: 9.93471	Sterimol/L: 13.6263

Surface and Volume Properties
Accessible surface: 576.888	Positive charged surface: 325.155	Negative charged surface: 251.733	Volume: 324.375
Hydrophobic surface: 478.227	Hydrophilic surface: 98.661

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.