MMsINC Database Search


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MMsINC code: MMs01815578

Type: Neutral
Formula: C₁₄H₂₂N₃O₂+

SMILES:

O=C(N)c1ccc[n+](c1)CC(=O)N(C(C)C)C(C)C

InChI:

InChI=1/C14H21N3O2/c1-10(2)17(11(3)4)13(18)9-16-7-5-6-12(8-16)14(15)19/h5-8,10-11H,9H2,1-4H3,(H-,15,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.999 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -1.6239	SlogP: 0.9848	Reactive groups: 0

Topological Properties
Globularity: 0.159083	Sterimol/B1: 2.20938	Sterimol/B2: 3.66727	Sterimol/B3: 4.67202
Sterimol/B4: 6.38439	Sterimol/L: 13.9981

Surface and Volume Properties
Accessible surface: 498.79	Positive charged surface: 331.29	Negative charged surface: 167.5	Volume: 265.625
Hydrophobic surface: 274.238	Hydrophilic surface: 224.552

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