MMsINC Database Search


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MMsINC code: MMs02096540

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

OCc1cn(nc1-c1ccc(cc1)C1CCCCC1)-c1ccccc1

InChI:

InChI=1/C22H24N2O/c25-16-20-15-24(21-9-5-2-6-10-21)23-22(20)19-13-11-18(12-14-19)17-7-3-1-4-8-17/h2,5-6,9-15,17,25H,1,3-4,7-8,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5328 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -6.65297	SlogP: 5.3457	Reactive groups: 0

Topological Properties
Globularity: 0.0307593	Sterimol/B1: 3.34645	Sterimol/B2: 3.40228	Sterimol/B3: 3.57182
Sterimol/B4: 7.87604	Sterimol/L: 19.372

Surface and Volume Properties
Accessible surface: 619.213	Positive charged surface: 391.057	Negative charged surface: 228.156	Volume: 345.375
Hydrophobic surface: 535.606	Hydrophilic surface: 83.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.