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MMsINC code: MMs01653743

Type: Neutral
Formula: C₁₇H₂₈N₃O₃+

SMILES:

Oc1c(cc(cc1C)CNC(=O)C[NH+](CC(=O)NCCC)C)C

InChI:

InChI=1/C17H27N3O3/c1-5-6-18-15(21)10-20(4)11-16(22)19-9-14-7-12(2)17(23)13(3)8-14/h7-8,23H,5-6,9-11H2,1-4H3,(H,18,21)(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5085 kcal/mol

Physical Properties
Molecular Weight: 322.429 g/mol	logS: -2.06505	SlogP: -0.06746	Reactive groups: 0

Topological Properties
Globularity: 0.0310241	Sterimol/B1: 3.33924	Sterimol/B2: 3.90401	Sterimol/B3: 4.51541
Sterimol/B4: 5.13458	Sterimol/L: 21.1864

Surface and Volume Properties
Accessible surface: 656.307	Positive charged surface: 487.7	Negative charged surface: 168.608	Volume: 336.125
Hydrophobic surface: 480.038	Hydrophilic surface: 176.269

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01653744
ENAMINE-ZINC06083694