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MMsINC code: MMs03019096

Type: Ionized
Formula: C₁₇H₃₀N₃O₃+

SMILES:

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

InChI:

InChI=1/C17H29N3O3/c1-4-5-10-18-17(22)20-14-6-8-16(9-7-14)23-12-15(21)11-19-13(2)3/h6-9,13,15,19,21H,4-5,10-12H2,1-3H3,(H2,18,20,22)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.661 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -2.7172	SlogP: 1.3197	Reactive groups: 0

Topological Properties
Globularity: 0.0307632	Sterimol/B1: 2.51418	Sterimol/B2: 3.78997	Sterimol/B3: 4.55105
Sterimol/B4: 5.18248	Sterimol/L: 23.1915

Surface and Volume Properties
Accessible surface: 677.864	Positive charged surface: 502.456	Negative charged surface: 175.409	Volume: 342.25
Hydrophobic surface: 494.757	Hydrophilic surface: 183.107

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:

MMs03019095
PUBCHEM-ZINC03601816