MMsINC Database Search


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MMsINC code: MMs00927696

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(CCC)c1cc(ccc1)C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C22H22N2O2/c1-2-14-26-21-5-3-4-19(16-21)22(25)24-20-8-6-17(7-9-20)15-18-10-12-23-13-11-18/h3-13,16H,2,14-15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6423 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.79247	SlogP: 4.71347	Reactive groups: 0

Topological Properties
Globularity: 0.0276794	Sterimol/B1: 3.17196	Sterimol/B2: 3.83538	Sterimol/B3: 3.86256
Sterimol/B4: 5.54862	Sterimol/L: 21.5458

Surface and Volume Properties
Accessible surface: 655.859	Positive charged surface: 438.912	Negative charged surface: 216.947	Volume: 351
Hydrophobic surface: 572.801	Hydrophilic surface: 83.058

Pharmacophoric Properties
Hydrogen bond donors: 1	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.