MMsINC Database Search


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MMsINC code: MMs03681698

Type: Neutral
Formula: C₁₈H₂₂N₃O+

SMILES:

O(C)c1ccc(Nc2[n+](c3c([nH]2)cccc3)CCCC)cc1

InChI:

InChI=1/C18H21N3O/c1-3-4-13-21-17-8-6-5-7-16(17)20-18(21)19-14-9-11-15(22-2)12-10-14/h5-12H,3-4,13H2,1-2H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4704 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -4.99084	SlogP: 4.2741	Reactive groups: 0

Topological Properties
Globularity: 0.0392334	Sterimol/B1: 2.09406	Sterimol/B2: 2.23441	Sterimol/B3: 3.89287
Sterimol/B4: 10.0039	Sterimol/L: 16.1148

Surface and Volume Properties
Accessible surface: 573.99	Positive charged surface: 403.014	Negative charged surface: 170.976	Volume: 307.125
Hydrophobic surface: 489.424	Hydrophilic surface: 84.566

Pharmacophoric Properties
Hydrogen bond donors: 0	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.