MMsINC Database Search


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MMsINC code: MMs01180691

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1ccccc1)Cc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.703 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -3.93693	SlogP: 4.39187	Reactive groups: 0

Topological Properties
Globularity: 0.0843212	Sterimol/B1: 2.58983	Sterimol/B2: 2.8751	Sterimol/B3: 4.51803
Sterimol/B4: 10.4235	Sterimol/L: 14.5254

Surface and Volume Properties
Accessible surface: 590.503	Positive charged surface: 384.985	Negative charged surface: 205.518	Volume: 338
Hydrophobic surface: 523.068	Hydrophilic surface: 67.435

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.