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MMsINC code: MMs02856841

Type: Ionized
Formula: C₁₅H₂₅N₂O₄+

SMILES:

O(CC(O)C[NH2+]C(C)C)c1cc(NC(OCC)=O)ccc1

InChI:

InChI=1/C15H24N2O4/c1-4-20-15(19)17-12-6-5-7-14(8-12)21-10-13(18)9-16-11(2)3/h5-8,11,13,16,18H,4,9-10H2,1-3H3,(H,17,19)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6667 kcal/mol

Physical Properties
Molecular Weight: 297.375 g/mol	logS: -2.23581	SlogP: 0.9665	Reactive groups: 0

Topological Properties
Globularity: 0.0204749	Sterimol/B1: 2.46965	Sterimol/B2: 3.10356	Sterimol/B3: 3.39238
Sterimol/B4: 7.72244	Sterimol/L: 19.8884

Surface and Volume Properties
Accessible surface: 607.637	Positive charged surface: 445.333	Negative charged surface: 162.304	Volume: 302.375
Hydrophobic surface: 432.396	Hydrophilic surface: 175.241

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02856840
PUBCHEM-ZINC02021759