MMsINC Database Search


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MMsINC code: MMs02366423

Type: Neutral
Formula: C₁₄H₂₀N₃O+

SMILES:

O=C(N\N=C/C(=C/CCC)/C)c1ccc[n+](c1)C

InChI:

InChI=1/C14H19N3O/c1-4-5-7-12(2)10-15-16-14(18)13-8-6-9-17(3)11-13/h6-11H,4-5H2,1-3H3/p+1/b12-7+,15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.549 kcal/mol

Physical Properties
Molecular Weight: 246.334 g/mol	logS: -2.25575	SlogP: 2.3323	Reactive groups: 0

Topological Properties
Globularity: 0.0424317	Sterimol/B1: 2.30528	Sterimol/B2: 2.39093	Sterimol/B3: 3.87904
Sterimol/B4: 6.60149	Sterimol/L: 16.398

Surface and Volume Properties
Accessible surface: 520.708	Positive charged surface: 385.573	Negative charged surface: 135.135	Volume: 259.75
Hydrophobic surface: 344.581	Hydrophilic surface: 176.127

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.