MMsINC Database Search


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MMsINC code: MMs01697838

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O=C(C)c1ccc(NC(=O)C([NH2+]CCC)C)cc1

InChI:

InChI=1/C14H20N2O2/c1-4-9-15-10(2)14(18)16-13-7-5-12(6-8-13)11(3)17/h5-8,10,15H,4,9H2,1-3H3,(H,16,18)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4946 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -2.49798	SlogP: 1.1896	Reactive groups: 0

Topological Properties
Globularity: 0.0289284	Sterimol/B1: 2.566	Sterimol/B2: 2.69653	Sterimol/B3: 4.14595
Sterimol/B4: 5.39821	Sterimol/L: 17.9237

Surface and Volume Properties
Accessible surface: 525.999	Positive charged surface: 350.956	Negative charged surface: 175.043	Volume: 263.625
Hydrophobic surface: 388.61	Hydrophilic surface: 137.389

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

MMs01697837
ENAMINE-ZINC06787948