MMsINC Database Search


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MMsINC code: MMs00818791

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O(C)c1c2nc(N3CCN(CC3)c3ccccc3C)cc(c2ccc1)C

InChI:

InChI=1/C22H25N3O/c1-16-7-4-5-9-19(16)24-11-13-25(14-12-24)21-15-17(2)18-8-6-10-20(26-3)22(18)23-21/h4-10,15H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.738 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -4.76745	SlogP: 4.18684	Reactive groups: 0

Topological Properties
Globularity: 0.0613896	Sterimol/B1: 2.30711	Sterimol/B2: 4.86946	Sterimol/B3: 5.80189
Sterimol/B4: 7.07285	Sterimol/L: 18.0405

Surface and Volume Properties
Accessible surface: 626.457	Positive charged surface: 441.281	Negative charged surface: 179.504	Volume: 357
Hydrophobic surface: 584.591	Hydrophilic surface: 41.866

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

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Ions/Tautomers related molecules: no related molecules available.