MMsINC Database Search


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MMsINC code: MMs00631337

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O(Cc1ccccc1)c1ccccc1C(Nc1ccc(OC)cc1)C#N

InChI:

InChI=1/C22H20N2O2/c1-25-19-13-11-18(12-14-19)24-21(15-23)20-9-5-6-10-22(20)26-16-17-7-3-2-4-8-17/h2-14,21,24H,16H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.179 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.19527	SlogP: 5.31288	Reactive groups: 0

Topological Properties
Globularity: 0.0732689	Sterimol/B1: 3.41425	Sterimol/B2: 3.78064	Sterimol/B3: 5.43372
Sterimol/B4: 9.96756	Sterimol/L: 14.5095

Surface and Volume Properties
Accessible surface: 643.6	Positive charged surface: 372.275	Negative charged surface: 271.324	Volume: 349
Hydrophobic surface: 564.368	Hydrophilic surface: 79.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.