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MMsINC code: MMs01681311

Type: Ionized
Formula: C₁₉H₃₆N₃O+3

SMILES:

OC(C[NH2+]C1CC[NH+](CC1)Cc1ccccc1)C[NH+](CC)CC

InChI:

InChI=1/C19H33N3O/c1-3-21(4-2)16-19(23)14-20-18-10-12-22(13-11-18)15-17-8-6-5-7-9-17/h5-9,18-20,23H,3-4,10-16H2,1-2H3/p+3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8721 kcal/mol

Physical Properties
Molecular Weight: 322.517 g/mol	logS: -1.85225	SlogP: -1.6507	Reactive groups: 0

Topological Properties
Globularity: 0.0543118	Sterimol/B1: 2.96721	Sterimol/B2: 4.09701	Sterimol/B3: 4.77972
Sterimol/B4: 6.07037	Sterimol/L: 18.399

Surface and Volume Properties
Accessible surface: 660.724	Positive charged surface: 517.474	Negative charged surface: 143.249	Volume: 367.25
Hydrophobic surface: 535.091	Hydrophilic surface: 125.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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:

MMs01681310
ENAMINE-ZINC06590170