MMsINC Database Search


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MMsINC code: MMs03616601

Type: Neutral
Formula: C₂₃H₃₂N₃O+

SMILES:

Oc1c(cc(cc1C(C)(C)C)CNc1[n+](c2c([nH]1)cccc2)C)C(C)(C)C

InChI:

InChI=1/C23H31N3O/c1-22(2,3)16-12-15(13-17(20(16)27)23(4,5)6)14-24-21-25-18-10-8-9-11-19(18)26(21)7/h8-13H,14H2,1-7H3,(H2,24,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.269 kcal/mol

Physical Properties
Molecular Weight: 366.529 g/mol	logS: -6.89061	SlogP: 5.5307	Reactive groups: 0

Topological Properties
Globularity: 0.105338	Sterimol/B1: 2.42993	Sterimol/B2: 4.01034	Sterimol/B3: 4.668
Sterimol/B4: 9.76601	Sterimol/L: 16.7036

Surface and Volume Properties
Accessible surface: 676.813	Positive charged surface: 477.098	Negative charged surface: 199.715	Volume: 387.75
Hydrophobic surface: 486.332	Hydrophilic surface: 190.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.