MMsINC Database Search


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

MMsINC code: MMs01141916

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

o1c2cc(n(c2cc1)Cc1ccccc1C)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C22H20N2O2/c1-15-7-9-18(10-8-15)23-22(25)20-13-21-19(11-12-26-21)24(20)14-17-6-4-3-5-16(17)2/h3-13H,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.673 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.97489	SlogP: 5.41814	Reactive groups: 0

Topological Properties
Globularity: 0.0526551	Sterimol/B1: 3.30083	Sterimol/B2: 3.44812	Sterimol/B3: 4.95678
Sterimol/B4: 6.03207	Sterimol/L: 16.412

Surface and Volume Properties
Accessible surface: 564.088	Positive charged surface: 312.527	Negative charged surface: 251.561	Volume: 336.875
Hydrophobic surface: 510.172	Hydrophilic surface: 53.916

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.