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MMsINC code: MMs01117571

Type: Ionized
Formula: C₂₂H₂₈N₃O+

SMILES:

O=C(N1CC[NH+](CC1)C1CCC(CC1)c1ccccc1)c1ccncc1

InChI:

InChI=1/C22H27N3O/c26-22(20-10-12-23-13-11-20)25-16-14-24(15-17-25)21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-5,10-13,19,21H,6-9,14-17H2/p+1/t19-,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7225 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -3.16252	SlogP: 2.1487	Reactive groups: 0

Topological Properties
Globularity: 0.0649719	Sterimol/B1: 3.41131	Sterimol/B2: 3.52666	Sterimol/B3: 3.69091
Sterimol/B4: 5.18414	Sterimol/L: 19.7836

Surface and Volume Properties
Accessible surface: 639.767	Positive charged surface: 472.998	Negative charged surface: 166.768	Volume: 368.5
Hydrophobic surface: 573.158	Hydrophilic surface: 66.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01117570
CHEMSTAR-ZINC04553851