MMsINC Database Search


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MMsINC code: MMs03402492

Type: Neutral
Formula: C₂₁H₂₆N₃O+

SMILES:

Oc1c(cccc1CNc1[n+](c2c([nH]1)cccc2)CCCC)CC=C

InChI:

InChI=1/C21H25N3O/c1-3-5-14-24-19-13-7-6-12-18(19)23-21(24)22-15-17-11-8-10-16(9-4-2)20(17)25/h4,6-8,10-13H,2-3,5,9,14-15H2,1H3,(H2,22,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6851 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -5.68071	SlogP: 4.83447	Reactive groups: 0

Topological Properties
Globularity: 0.102868	Sterimol/B1: 2.46414	Sterimol/B2: 3.50953	Sterimol/B3: 5.13504
Sterimol/B4: 9.8248	Sterimol/L: 17.5738

Surface and Volume Properties
Accessible surface: 651.365	Positive charged surface: 437.701	Negative charged surface: 213.663	Volume: 355
Hydrophobic surface: 500.452	Hydrophilic surface: 150.913

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.