MMsINC Database Search


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MMsINC code: MMs02350649

Type: Neutral
Formula: C₁₄H₂₁N₂O₃+

SMILES:

O(C(=O)C[n+]1cc(ccc1)C(=O)N)CCCCCC

InChI:

InChI=1/C14H20N2O3/c1-2-3-4-5-9-19-13(17)11-16-8-6-7-12(10-16)14(15)18/h6-8,10H,2-5,9,11H2,1H3,(H-,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8246 kcal/mol

Physical Properties
Molecular Weight: 265.333 g/mol	logS: -2.73129	SlogP: 1.4629	Reactive groups: 1

Topological Properties
Globularity: 0.0337041	Sterimol/B1: 3.05717	Sterimol/B2: 3.73533	Sterimol/B3: 4.00424
Sterimol/B4: 4.62539	Sterimol/L: 18.972

Surface and Volume Properties
Accessible surface: 553.618	Positive charged surface: 409.053	Negative charged surface: 144.566	Volume: 270.75
Hydrophobic surface: 359.617	Hydrophilic surface: 194.001

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.