MMsINC Database Search


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MMsINC code: MMs00084806

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1)CC)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O2/c1-3-15-6-8-17(9-7-15)21-20(24)16-12-19(23)22(13-16)18-10-4-14(2)5-11-18/h4-11,16H,3,12-13H2,1-2H3,(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5471 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.72771	SlogP: 3.54899	Reactive groups: 0

Topological Properties
Globularity: 0.0563483	Sterimol/B1: 2.68687	Sterimol/B2: 2.88164	Sterimol/B3: 4.39671
Sterimol/B4: 7.78035	Sterimol/L: 17.8317

Surface and Volume Properties
Accessible surface: 606.004	Positive charged surface: 378.802	Negative charged surface: 227.202	Volume: 323.625
Hydrophobic surface: 517.948	Hydrophilic surface: 88.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.