MMsINC Database Search


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MMsINC code: MMs01736602

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O(Cc1ccccc1)c1ccccc1C(Nc1ccccc1OC)C#N

InChI:

InChI=1/C22H20N2O2/c1-25-22-14-8-6-12-19(22)24-20(15-23)18-11-5-7-13-21(18)26-16-17-9-3-2-4-10-17/h2-14,20,24H,16H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.741 kcal/mol

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

Topological Properties
Globularity: 0.0665184	Sterimol/B1: 3.39706	Sterimol/B2: 5.55315	Sterimol/B3: 5.87802
Sterimol/B4: 6.44074	Sterimol/L: 15.7965

Surface and Volume Properties
Accessible surface: 645.044	Positive charged surface: 374.431	Negative charged surface: 270.613	Volume: 348.125
Hydrophobic surface: 572.051	Hydrophilic surface: 72.993

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.