MMsINC Database Search


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MMsINC code: MMs02273024

Type: Ionized
Formula: C₁₂H₁₉N₂O₂+

SMILES:

O=C([O-])C([NH3+])CCC[NH2+]Cc1ccccc1

InChI:

InChI=1/C12H18N2O2/c13-11(12(15)16)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9,13H2,(H,15,16)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4795 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -1.42779	SlogP: -1.843	Reactive groups: 0

Topological Properties
Globularity: 0.0665819	Sterimol/B1: 2.79954	Sterimol/B2: 3.07608	Sterimol/B3: 4.22736
Sterimol/B4: 4.28865	Sterimol/L: 16.136

Surface and Volume Properties
Accessible surface: 482.865	Positive charged surface: 328.496	Negative charged surface: 154.369	Volume: 232.875
Hydrophobic surface: 312.005	Hydrophilic surface: 170.86

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 2
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02273023
NCID-ZINC01626577