MMsINC Database Search


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MMsINC code: MMs01823009

Type: Neutral
Formula: C₁₈H₂₀N₃O+

SMILES:

O=C(Nc1[n+]2c([nH]c1-c1ccccc1)cccc2)CCCC

InChI:

InChI=1/C18H19N3O/c1-2-3-12-16(22)20-18-17(14-9-5-4-6-10-14)19-15-11-7-8-13-21(15)18/h4-11,13H,2-3,12H2,1H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0231 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -5.731	SlogP: 3.5491	Reactive groups: 0

Topological Properties
Globularity: 0.051729	Sterimol/B1: 2.40159	Sterimol/B2: 3.78977	Sterimol/B3: 6.81514
Sterimol/B4: 6.99682	Sterimol/L: 14.4294

Surface and Volume Properties
Accessible surface: 573.266	Positive charged surface: 380.833	Negative charged surface: 192.432	Volume: 301.375
Hydrophobic surface: 459.249	Hydrophilic surface: 114.017

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.