MMsINC Database Search


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MMsINC code: MMs02366249

Type: Neutral
Formula: C₁₄H₂₂N₃O₃+

SMILES:

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

InChI:

InChI=1/C14H21N3O3/c1-4-17(5-2,11-14(18)15-3)10-12-6-8-13(9-7-12)16(19)20/h6-9H,4-5,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.169 kcal/mol

Physical Properties
Molecular Weight: 280.348 g/mol	logS: -2.74317	SlogP: 1.9638	Reactive groups: 0

Topological Properties
Globularity: 0.0976542	Sterimol/B1: 2.36202	Sterimol/B2: 3.22344	Sterimol/B3: 3.38363
Sterimol/B4: 7.2757	Sterimol/L: 15.8308

Surface and Volume Properties
Accessible surface: 492.94	Positive charged surface: 316.584	Negative charged surface: 176.356	Volume: 270
Hydrophobic surface: 320.286	Hydrophilic surface: 172.654

Pharmacophoric Properties
Hydrogen bond donors: 1	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.