MMsINC Database Search


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MMsINC code: MMs03685439

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

Oc1ccc(cc1)CCn1c(CC)c(-c2ccccc2)c(C(=O)N)c1C

InChI:

InChI=1/C22H24N2O2/c1-3-19-21(17-7-5-4-6-8-17)20(22(23)26)15(2)24(19)14-13-16-9-11-18(25)12-10-16/h4-12,25H,3,13-14H2,1-2H3,(H2,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4589 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.69658	SlogP: 4.33946	Reactive groups: 0

Topological Properties
Globularity: 0.0735977	Sterimol/B1: 2.14734	Sterimol/B2: 2.56196	Sterimol/B3: 5.53292
Sterimol/B4: 7.86138	Sterimol/L: 17.8061

Surface and Volume Properties
Accessible surface: 628.66	Positive charged surface: 385.747	Negative charged surface: 242.913	Volume: 357.625
Hydrophobic surface: 460.048	Hydrophilic surface: 168.612

Pharmacophoric Properties
Hydrogen bond donors: 2	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.