MMsINC Database Search


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

MMsINC code: MMs01741345

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)C(=NCc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C22H21NO2/c1-24-20-12-8-18(9-13-20)22(19-10-14-21(25-2)15-11-19)23-16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.396 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.42112	SlogP: 5.0078	Reactive groups: 0

Topological Properties
Globularity: 0.121313	Sterimol/B1: 2.43584	Sterimol/B2: 3.57064	Sterimol/B3: 4.42154
Sterimol/B4: 11.9853	Sterimol/L: 15.1602

Surface and Volume Properties
Accessible surface: 613.412	Positive charged surface: 412.488	Negative charged surface: 200.924	Volume: 342.25
Hydrophobic surface: 583.133	Hydrophilic surface: 30.279

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.