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MMsINC code: MMs00402316

Type: Ionized
Formula: C₁₇H₂₅N₄O₂+

SMILES:

Oc1c2cc(ccc2ncc1NC(=O)NCC[NH+](CC)CC)C

InChI:

InChI=1/C17H24N4O2/c1-4-21(5-2)9-8-18-17(23)20-15-11-19-14-7-6-12(3)10-13(14)16(15)22/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,22)(H2,18,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.587 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -2.65662	SlogP: 1.29502	Reactive groups: 0

Topological Properties
Globularity: 0.041802	Sterimol/B1: 2.40873	Sterimol/B2: 2.4711	Sterimol/B3: 4.91361
Sterimol/B4: 5.99843	Sterimol/L: 18.7142

Surface and Volume Properties
Accessible surface: 605.137	Positive charged surface: 441.873	Negative charged surface: 157.695	Volume: 323.625
Hydrophobic surface: 438.935	Hydrophilic surface: 166.202

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

search links for this molecule:

Parent related molecule:

MMs00402315
ASINEX-ZINC04907823