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MMsINC code: MMs02863647

Type: Ionized
Formula: C₂₁H₃₄N₃O+

SMILES:

O(CC)c1cc2c(ncc(C)c2NC(CCC[NH+](CC)CC)C)cc1

InChI:

InChI=1/C21H33N3O/c1-6-24(7-2)13-9-10-17(5)23-21-16(4)15-22-20-12-11-18(25-8-3)14-19(20)21/h11-12,14-15,17H,6-10,13H2,1-5H3,(H,22,23)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1503 kcal/mol

Physical Properties
Molecular Weight: 344.523 g/mol	logS: -3.56661	SlogP: 3.44722	Reactive groups: 0

Topological Properties
Globularity: 0.106529	Sterimol/B1: 2.42262	Sterimol/B2: 2.67547	Sterimol/B3: 6.71127
Sterimol/B4: 9.38411	Sterimol/L: 17.0495

Surface and Volume Properties
Accessible surface: 692.405	Positive charged surface: 521.933	Negative charged surface: 166.954	Volume: 386.125
Hydrophobic surface: 558.146	Hydrophilic surface: 134.259

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02863646
PUBCHEM-ZINC02042615