MMsINC Database Search


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MMsINC code: MMs02845741

Type: Neutral
Formula: C₁₄H₂₃N₂O₃+

SMILES:

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

InChI:

InChI=1/C14H23N2O3/c1-4-16(5-2,6-3)10-11-19-14(17)13-8-7-9-15(18)12-13/h7-9,12H,4-6,10-11H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.287 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -1.5909	SlogP: 1.3533	Reactive groups: 0

Topological Properties
Globularity: 0.0919851	Sterimol/B1: 2.53044	Sterimol/B2: 3.05923	Sterimol/B3: 4.41071
Sterimol/B4: 5.97799	Sterimol/L: 13.9026

Surface and Volume Properties
Accessible surface: 483.017	Positive charged surface: 289.596	Negative charged surface: 193.421	Volume: 272.375
Hydrophobic surface: 329.895	Hydrophilic surface: 153.122

Pharmacophoric Properties
Hydrogen bond donors: 0	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.