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MMsINC code: MMs02102576

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

OC=1C=CN(CCc2[nH]c3c(c2)cccc3)C(=O)C=1Cc1ccccc1

InChI:

InChI=1/C22H20N2O2/c25-21-11-13-24(22(26)19(21)14-16-6-2-1-3-7-16)12-10-18-15-17-8-4-5-9-20(17)23-18/h1-9,11,13,15,23,25H,10,12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7881 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -4.36958	SlogP: 4.12104	Reactive groups: 0

Topological Properties
Globularity: 0.0459802	Sterimol/B1: 2.18273	Sterimol/B2: 2.86737	Sterimol/B3: 4.98341
Sterimol/B4: 7.9773	Sterimol/L: 18.4864

Surface and Volume Properties
Accessible surface: 616.374	Positive charged surface: 374.32	Negative charged surface: 236.821	Volume: 342.125
Hydrophobic surface: 541.931	Hydrophilic surface: 74.443

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.