MMsINC Database Search


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MMsINC code: MMs00585585

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(Cc1ccccc1)c1ccccc1\C=N\c1ccc(OCC)cc1

InChI:

InChI=1/C22H21NO2/c1-2-24-21-14-12-20(13-15-21)23-16-19-10-6-7-11-22(19)25-17-18-8-4-3-5-9-18/h3-16H,2,17H2,1H3/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6202 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.50549	SlogP: 5.6813	Reactive groups: 0

Topological Properties
Globularity: 0.0583262	Sterimol/B1: 3.55211	Sterimol/B2: 3.71204	Sterimol/B3: 6.71187
Sterimol/B4: 7.11455	Sterimol/L: 16.8784

Surface and Volume Properties
Accessible surface: 630.765	Positive charged surface: 399.116	Negative charged surface: 231.649	Volume: 344
Hydrophobic surface: 582.274	Hydrophilic surface: 48.491

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.