MMsINC Database Search


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MMsINC code: MMs01308769

Type: Ionized
Formula: C₁₂H₁₉N₂O+

SMILES:

O=C(NCCC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C12H18N2O/c1-14(2)10-6-9-13-12(15)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7908 kcal/mol

Physical Properties
Molecular Weight: 207.297 g/mol	logS: -1.60628	SlogP: -0.049	Reactive groups: 0

Topological Properties
Globularity: 0.0716668	Sterimol/B1: 3.06851	Sterimol/B2: 3.13056	Sterimol/B3: 3.77072
Sterimol/B4: 3.88841	Sterimol/L: 15.5008

Surface and Volume Properties
Accessible surface: 471.784	Positive charged surface: 359.369	Negative charged surface: 112.415	Volume: 229.625
Hydrophobic surface: 368.132	Hydrophilic surface: 103.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01308768
ENAMINE-ZINC03214224