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PUBCHEM-ZINC03602505

MMsINC code: MMs03019312

Type: Ionized
Formula: C₁₉H₃₂N₃O₃+

SMILES:

O(CC(O)C[NH2+]C(C)C)c1ccc(NC(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C19H31N3O3/c1-14(2)20-12-17(23)13-25-18-10-8-16(9-11-18)22-19(24)21-15-6-4-3-5-7-15/h8-11,14-15,17,20,23H,3-7,12-13H2,1-2H3,(H2,21,22,24)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4915 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.14414	SlogP: 1.8523	Reactive groups: 0

Topological Properties
Globularity: 0.0331289	Sterimol/B1: 2.19425	Sterimol/B2: 3.59911	Sterimol/B3: 3.88275
Sterimol/B4: 6.0677	Sterimol/L: 22.6696

Surface and Volume Properties
Accessible surface: 684.893	Positive charged surface: 518.589	Negative charged surface: 166.305	Volume: 364.875
Hydrophobic surface: 536.229	Hydrophilic surface: 148.664

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03019311
PUBCHEM-ZINC03602505