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MMsINC code: MMs03959853

Type: Ionized
Formula: C₁₇H₂₆N₃O₃+

SMILES:

O(C(=O)c1cc(NC(=O)CC)c(N2CC[NH+](CC2)CC)cc1)C

InChI:

InChI=1/C17H25N3O3/c1-4-16(21)18-14-12-13(17(22)23-3)6-7-15(14)20-10-8-19(5-2)9-11-20/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.447 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -2.45479	SlogP: 0.5465	Reactive groups: 0

Topological Properties
Globularity: 0.0590642	Sterimol/B1: 2.07295	Sterimol/B2: 3.1624	Sterimol/B3: 3.94754
Sterimol/B4: 9.70046	Sterimol/L: 17.3796

Surface and Volume Properties
Accessible surface: 603.289	Positive charged surface: 466.579	Negative charged surface: 136.71	Volume: 327.625
Hydrophobic surface: 451.859	Hydrophilic surface: 151.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03959852
VITASM-ZINC04711665