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MMsINC code: MMs00862840

Type: Ionized
Formula: C₂₁H₂₈N₃O₂+

SMILES:

O=C1N(CCc2c1n(c1c2cccc1)CC(O)C[NH+](CC=C)CC=C)C

InChI:

InChI=1/C21H27N3O2/c1-4-11-23(12-5-2)14-16(25)15-24-19-9-7-6-8-17(19)18-10-13-22(3)21(26)20(18)24/h4-9,16,25H,1-2,10-15H2,3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4979 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -2.60914	SlogP: 1.15357	Reactive groups: 0

Topological Properties
Globularity: 0.07104	Sterimol/B1: 1.98325	Sterimol/B2: 3.37932	Sterimol/B3: 4.02783
Sterimol/B4: 10.4696	Sterimol/L: 15.6825

Surface and Volume Properties
Accessible surface: 629.218	Positive charged surface: 454.753	Negative charged surface: 168.965	Volume: 371.625
Hydrophobic surface: 495.204	Hydrophilic surface: 134.014

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

search links for this molecule:

Parent related molecule:

MMs00862839
CHEMDIV-ZINC01106025