MMsINC Database Search


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MMsINC code: MMs00097272

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(Nc1ccc(cc1C)C)c1cc(nc2c1cccc2)CC(C)C

InChI:

InChI=1/C22H24N2O/c1-14(2)11-17-13-19(18-7-5-6-8-21(18)23-17)22(25)24-20-10-9-15(3)12-16(20)4/h5-10,12-14H,11H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7323 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -6.1234	SlogP: 5.30241	Reactive groups: 0

Topological Properties
Globularity: 0.0365559	Sterimol/B1: 3.47345	Sterimol/B2: 3.65207	Sterimol/B3: 4.84188
Sterimol/B4: 7.28017	Sterimol/L: 16.7555

Surface and Volume Properties
Accessible surface: 629.728	Positive charged surface: 387.142	Negative charged surface: 238.037	Volume: 348.25
Hydrophobic surface: 555.878	Hydrophilic surface: 73.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.