MMsINC Database Search


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MMsINC code: MMs03945590

Type: Neutral
Formula: C₁₈H₂₀N₃O+

SMILES:

O=C1c2c(n(c3c2cccc3)C)CCC1C[n+]1cc[nH]c1C

InChI:

InChI=1/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3382 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -2.42921	SlogP: 3.17319	Reactive groups: 0

Topological Properties
Globularity: 0.064103	Sterimol/B1: 2.51957	Sterimol/B2: 3.67848	Sterimol/B3: 4.67221
Sterimol/B4: 6.58639	Sterimol/L: 13.906

Surface and Volume Properties
Accessible surface: 524.573	Positive charged surface: 399.382	Negative charged surface: 119.962	Volume: 294.875
Hydrophobic surface: 426.421	Hydrophilic surface: 98.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.