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MMsINC code: MMs03032002

Type: Ionized
Formula: C₁₇H₂₁N₄O₂+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CC(N(CC1)c1ncccn1)C

InChI:

InChI=1/C17H20N4O2/c1-13-10-20(7-8-21(13)17-18-5-2-6-19-17)11-14-3-4-15-16(9-14)23-12-22-15/h2-6,9,13H,7-8,10-12H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2225 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -2.88944	SlogP: 0.7653	Reactive groups: 0

Topological Properties
Globularity: 0.0886276	Sterimol/B1: 2.40546	Sterimol/B2: 3.45061	Sterimol/B3: 3.88652
Sterimol/B4: 7.73508	Sterimol/L: 15.6549

Surface and Volume Properties
Accessible surface: 561.131	Positive charged surface: 441.377	Negative charged surface: 119.754	Volume: 304.5
Hydrophobic surface: 449.75	Hydrophilic surface: 111.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs03032001
PUBCHEM-ZINC03642909