MMsINC Database Search


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MMsINC code: MMs00746433

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

O(CCCCOc1c2ncccc2ccc1)c1cc(ccc1)C(C)C

InChI:

InChI=1/C22H25NO2/c1-17(2)19-9-5-11-20(16-19)24-14-3-4-15-25-21-12-6-8-18-10-7-13-23-22(18)21/h5-13,16-17H,3-4,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7629 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -5.77642	SlogP: 5.5962	Reactive groups: 0

Topological Properties
Globularity: 0.0141658	Sterimol/B1: 2.3744	Sterimol/B2: 4.48848	Sterimol/B3: 4.87352
Sterimol/B4: 5.45851	Sterimol/L: 21.4547

Surface and Volume Properties
Accessible surface: 670.306	Positive charged surface: 448.236	Negative charged surface: 216.535	Volume: 354.5
Hydrophobic surface: 600.213	Hydrophilic surface: 70.093

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.