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MMsINC code: MMs03761576

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O(CC(O)C[NH2+]C(C)C)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C14H20N2O2/c1-10(2)16-8-12(17)9-18-13-5-3-4-11-6-7-15-14(11)13/h3-7,10,12,15-17H,8-9H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4008 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -1.91959	SlogP: 0.8794	Reactive groups: 0

Topological Properties
Globularity: 0.0313326	Sterimol/B1: 2.32178	Sterimol/B2: 3.71033	Sterimol/B3: 4.00531
Sterimol/B4: 5.78589	Sterimol/L: 16.5467

Surface and Volume Properties
Accessible surface: 523.903	Positive charged surface: 355.417	Negative charged surface: 162.628	Volume: 261.25
Hydrophobic surface: 381.9	Hydrophilic surface: 142.003

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03761575
PUBCHEM-ZINC06485433