MMsINC Database Search


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

MMsINC code: MMs02948281

Type: Neutral
Formula: C₂₅H₂₁NO₂

SMILES:

Oc1ccc2c(cccc2)c1C(NC(=O)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C25H21NO2/c27-22-16-15-19-11-7-8-14-21(19)24(22)25(20-12-5-2-6-13-20)26-23(28)17-18-9-3-1-4-10-18/h1-16,25,27H,17H2,(H,26,28)/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.688 kcal/mol

Physical Properties
Molecular Weight: 367.448 g/mol	logS: -6.64421	SlogP: 5.08917	Reactive groups: 0

Topological Properties
Globularity: 0.192207	Sterimol/B1: 3.54806	Sterimol/B2: 3.88681	Sterimol/B3: 5.71384
Sterimol/B4: 7.97769	Sterimol/L: 16.5089

Surface and Volume Properties
Accessible surface: 639.154	Positive charged surface: 353.021	Negative charged surface: 277.007	Volume: 367.625
Hydrophobic surface: 591.518	Hydrophilic surface: 47.636

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

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.