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MMsINC code: MMs03019098

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6706 kcal/mol

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

Topological Properties
Globularity: 0.0149728	Sterimol/B1: 2.85867	Sterimol/B2: 3.40097	Sterimol/B3: 3.54467
Sterimol/B4: 4.88307	Sterimol/L: 24.5944

Surface and Volume Properties
Accessible surface: 673.518	Positive charged surface: 504.83	Negative charged surface: 168.688	Volume: 341.125
Hydrophobic surface: 493.134	Hydrophilic surface: 180.384

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:

MMs03019097
PUBCHEM-ZINC03601817