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MMsINC code: MMs00948324

Type: Ionized
Formula: C₂₂H₂₅N₄O₂+

SMILES:

O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C22H24N4O2/c1-25-11-13-26(14-12-25)22(27)18-15-23-21(17-8-4-3-7-16(17)18)24-19-9-5-6-10-20(19)28-2/h3-10,15H,11-14H2,1-2H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.212 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -4.04906	SlogP: 1.9575	Reactive groups: 0

Topological Properties
Globularity: 0.100995	Sterimol/B1: 2.55605	Sterimol/B2: 5.46284	Sterimol/B3: 5.5164
Sterimol/B4: 6.446	Sterimol/L: 17.7096

Surface and Volume Properties
Accessible surface: 654.338	Positive charged surface: 488.786	Negative charged surface: 157.783	Volume: 377
Hydrophobic surface: 561.029	Hydrophilic surface: 93.309

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

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Parent related molecule:

MMs00948323
CHEMDIV-ZINC04760798