MMsINC Database Search


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MMsINC code: MMs02509259

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O=C([O-])C1[NH+](CCC1)CC([NH3+])Cc1ccccc1

InChI:

InChI=1/C14H20N2O2/c15-12(9-11-5-2-1-3-6-11)10-16-8-4-7-13(16)14(17)18/h1-3,5-6,12-13H,4,7-10,15H2,(H,17,18)/p+1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2727 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -1.76905	SlogP: -2.36323	Reactive groups: 0

Topological Properties
Globularity: 0.11952	Sterimol/B1: 3.45841	Sterimol/B2: 4.06101	Sterimol/B3: 4.07205
Sterimol/B4: 4.36249	Sterimol/L: 14.4329

Surface and Volume Properties
Accessible surface: 475.756	Positive charged surface: 327.267	Negative charged surface: 148.489	Volume: 255.125
Hydrophobic surface: 356.434	Hydrophilic surface: 119.322

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 2
Chiral centers: 2

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:

MMs02509258
NCID-ZINC05882981