MMsINC Database Search


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MMsINC code: MMs00719980

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

O(CCCCOc1c2nc(ccc2ccc1)C)c1cc(ccc1)CC

InChI:

InChI=1/C22H25NO2/c1-3-18-8-6-10-20(16-18)24-14-4-5-15-25-21-11-7-9-19-13-12-17(2)23-22(19)21/h6-13,16H,3-5,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7524 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -5.57459	SlogP: 5.34359	Reactive groups: 0

Topological Properties
Globularity: 0.0109451	Sterimol/B1: 2.02178	Sterimol/B2: 3.60709	Sterimol/B3: 4.72482
Sterimol/B4: 6.05766	Sterimol/L: 21.1674

Surface and Volume Properties
Accessible surface: 675.208	Positive charged surface: 443.551	Negative charged surface: 226.479	Volume: 349.875
Hydrophobic surface: 626.541	Hydrophilic surface: 48.667

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.