MMsINC Database Search


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MMsINC code: MMs00720466

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O(CCOc1c2nc(ccc2ccc1)C)c1ccc(cc1CC=C)C

InChI:

InChI=1/C22H23NO2/c1-4-6-19-15-16(2)9-12-20(19)24-13-14-25-21-8-5-7-18-11-10-17(3)23-22(18)21/h4-5,7-12,15H,1,6,13-14H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.044 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -5.81399	SlogP: 5.03791	Reactive groups: 0

Topological Properties
Globularity: 0.155068	Sterimol/B1: 2.98688	Sterimol/B2: 4.91841	Sterimol/B3: 5.95576
Sterimol/B4: 7.45399	Sterimol/L: 16.9703

Surface and Volume Properties
Accessible surface: 652.022	Positive charged surface: 412.072	Negative charged surface: 234.76	Volume: 348.875
Hydrophobic surface: 587.09	Hydrophilic surface: 64.932

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.