MMsINC Database Search


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MMsINC code: MMs00753174

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

O(CCCCOc1c2nc(ccc2ccc1)C)c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7595 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -5.21984	SlogP: 5.39806	Reactive groups: 0

Topological Properties
Globularity: 0.00733387	Sterimol/B1: 2.50753	Sterimol/B2: 2.51207	Sterimol/B3: 3.61837
Sterimol/B4: 7.22574	Sterimol/L: 20.5491

Surface and Volume Properties
Accessible surface: 674.649	Positive charged surface: 443.4	Negative charged surface: 225.938	Volume: 353.75
Hydrophobic surface: 653.581	Hydrophilic surface: 21.068

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.