MMsINC Database Search


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MMsINC code: MMs01914666

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)C(C)(C)C)c1ccccc1)C

InChI:

InChI=1/C22H24N2O2/c1-15-10-11-16-13-17(20(25)23-19(16)12-15)14-24(21(26)22(2,3)4)18-8-6-5-7-9-18/h5-13H,14H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.575 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.20181	SlogP: 4.40982	Reactive groups: 0

Topological Properties
Globularity: 0.158669	Sterimol/B1: 3.45411	Sterimol/B2: 3.77477	Sterimol/B3: 4.88441
Sterimol/B4: 7.88507	Sterimol/L: 15.7471

Surface and Volume Properties
Accessible surface: 593.207	Positive charged surface: 367.931	Negative charged surface: 225.276	Volume: 351
Hydrophobic surface: 492.76	Hydrophilic surface: 100.447

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.