MMsINC Database Search


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MMsINC code: MMs01832205

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

Oc1ccccc1-c1nc(N(CC)C2CCCCC2)c2c(n1)cccc2

InChI:

InChI=1/C22H25N3O/c1-2-25(16-10-4-3-5-11-16)22-17-12-6-8-14-19(17)23-21(24-22)18-13-7-9-15-20(18)26/h6-9,12-16,26H,2-5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.018 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -6.49515	SlogP: 5.1614	Reactive groups: 0

Topological Properties
Globularity: 0.0678824	Sterimol/B1: 2.41025	Sterimol/B2: 4.31767	Sterimol/B3: 5.25487
Sterimol/B4: 7.95934	Sterimol/L: 13.8792

Surface and Volume Properties
Accessible surface: 585.591	Positive charged surface: 377.634	Negative charged surface: 197.309	Volume: 349.375
Hydrophobic surface: 497.571	Hydrophilic surface: 88.02

Pharmacophoric Properties
Hydrogen bond donors: 1	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.