MMsINC Database Search


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MMsINC code: MMs02637355

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O=[N+]([O-])c1cc(ccc1)C[NH+](CC1CC1)CCC

InChI:

InChI=1/C14H20N2O2/c1-2-8-15(10-12-6-7-12)11-13-4-3-5-14(9-13)16(17)18/h3-5,9,12H,2,6-8,10-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9508 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -3.17986	SlogP: 2.0661	Reactive groups: 0

Topological Properties
Globularity: 0.211102	Sterimol/B1: 2.10241	Sterimol/B2: 4.14075	Sterimol/B3: 4.70307
Sterimol/B4: 8.98665	Sterimol/L: 13.2351

Surface and Volume Properties
Accessible surface: 511.156	Positive charged surface: 314.19	Negative charged surface: 196.966	Volume: 263.625
Hydrophobic surface: 363.766	Hydrophilic surface: 147.39

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs02637354
PUBCHEM-ZINC00183380