MMsINC Database Search


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MMsINC code: MMs02366227

Type: Neutral
Formula: C₁₉H₃₂N₃O₃+

SMILES:

O=C(N(CC)CC)C[N+](Cc1ccc([N+](=O)[O-])cc1)(CCC)CCC

InChI:

InChI=1/C19H32N3O3/c1-5-13-22(14-6-2,16-19(23)20(7-3)8-4)15-17-9-11-18(12-10-17)21(24)25/h9-12H,5-8,13-16H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.953 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.69514	SlogP: 3.8664	Reactive groups: 0

Topological Properties
Globularity: 0.125238	Sterimol/B1: 2.4547	Sterimol/B2: 2.68687	Sterimol/B3: 5.15001
Sterimol/B4: 9.58288	Sterimol/L: 15.8199

Surface and Volume Properties
Accessible surface: 601.396	Positive charged surface: 371.838	Negative charged surface: 229.558	Volume: 359.25
Hydrophobic surface: 409.196	Hydrophilic surface: 192.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.