MMsINC Database Search


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MMsINC code: MMs03370000

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(CCOCCOc1c2ncccc2ccc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C22H25NO3/c1-16-14-17(2)22(18(3)15-16)26-13-11-24-10-12-25-20-8-4-6-19-7-5-9-23-21(19)20/h4-9,14-15H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.517 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -4.80602	SlogP: 4.63446	Reactive groups: 0

Topological Properties
Globularity: 0.0779697	Sterimol/B1: 2.42525	Sterimol/B2: 4.04846	Sterimol/B3: 5.21251
Sterimol/B4: 8.19952	Sterimol/L: 17.4149

Surface and Volume Properties
Accessible surface: 673.386	Positive charged surface: 463.666	Negative charged surface: 204.039	Volume: 363
Hydrophobic surface: 647.88	Hydrophilic surface: 25.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.