MMsINC Database Search


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MMsINC code: MMs00745857

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

O(CCCOc1ccc(cc1)C(C)(C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C22H25NO2/c1-22(2,3)18-10-12-19(13-11-18)24-15-6-16-25-20-9-4-7-17-8-5-14-23-21(17)20/h4-5,7-14H,6,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.179 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -6.08987	SlogP: 5.3802	Reactive groups: 0

Topological Properties
Globularity: 0.015375	Sterimol/B1: 2.37541	Sterimol/B2: 4.41982	Sterimol/B3: 4.87381
Sterimol/B4: 5.2597	Sterimol/L: 20.755

Surface and Volume Properties
Accessible surface: 650.812	Positive charged surface: 428.25	Negative charged surface: 217.027	Volume: 349.375
Hydrophobic surface: 569.207	Hydrophilic surface: 81.605

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.