MMsINC Database Search


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MMsINC code: MMs00735537

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O=C1N(C(=O)CC1Nc1ccc(cc1)C(C)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H26N2O2/c1-14(2)16-5-9-18(10-6-16)23-20-13-21(25)24(22(20)26)19-11-7-17(8-12-19)15(3)4/h5-12,14-15,20,23H,13H2,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.854 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -6.49857	SlogP: 4.6774	Reactive groups: 0

Topological Properties
Globularity: 0.0523202	Sterimol/B1: 2.50905	Sterimol/B2: 3.9966	Sterimol/B3: 4.87108
Sterimol/B4: 6.33435	Sterimol/L: 19.4118

Surface and Volume Properties
Accessible surface: 659.789	Positive charged surface: 417.54	Negative charged surface: 242.25	Volume: 361.5
Hydrophobic surface: 497.053	Hydrophilic surface: 162.736

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.