MMsINC Database Search


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MMsINC code: MMs01181006

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1ncccc1)c1ccccc1C

InChI:

InChI=1/C22H20N2O2/c1-16-6-2-3-8-20(16)24(15-19-7-4-5-12-23-19)22(25)18-9-10-21-17(14-18)11-13-26-21/h2-10,12,14H,11,13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.367 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -4.30628	SlogP: 4.43829	Reactive groups: 0

Topological Properties
Globularity: 0.237359	Sterimol/B1: 2.94577	Sterimol/B2: 4.6081	Sterimol/B3: 5.75066
Sterimol/B4: 5.8405	Sterimol/L: 14.5191

Surface and Volume Properties
Accessible surface: 559.672	Positive charged surface: 375.804	Negative charged surface: 183.868	Volume: 338.625
Hydrophobic surface: 509.907	Hydrophilic surface: 49.765

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.