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MMsINC code: MMs01930013

Type: Ionized
Formula: C₂₂H₂₈N₅O+

SMILES:

OCC[NH+]1CCN(CC1)C=1n2ncc(c2N=C(C)C=1CC=C)-c1ccccc1

InChI:

InChI=1/C22H27N5O/c1-3-7-19-17(2)24-21-20(18-8-5-4-6-9-18)16-23-27(21)22(19)26-12-10-25(11-13-26)14-15-28/h3-6,8-9,16,28H,1,7,10-15H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.027 kcal/mol

Physical Properties
Molecular Weight: 378.5 g/mol	logS: -4.42407	SlogP: 1.5936	Reactive groups: 0

Topological Properties
Globularity: 0.0775624	Sterimol/B1: 3.3573	Sterimol/B2: 3.77702	Sterimol/B3: 4.3833
Sterimol/B4: 8.60206	Sterimol/L: 17.8816

Surface and Volume Properties
Accessible surface: 666.596	Positive charged surface: 487.593	Negative charged surface: 179.003	Volume: 392.75
Hydrophobic surface: 538.792	Hydrophilic surface: 127.804

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01930012
IBS-ZINC05206387