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MMsINC code: MMs03142378

Type: Ionized
Formula: C₂₂H₂₅N₄O₂+

SMILES:

O1CC[NH+](CC1)CCc1nc(Nc2cc(ccc2)C(=O)C)c2c(n1)cccc2

InChI:

InChI=1/C22H24N4O2/c1-16(27)17-5-4-6-18(15-17)23-22-19-7-2-3-8-20(19)24-21(25-22)9-10-26-11-13-28-14-12-26/h2-8,15H,9-14H2,1H3,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7286 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -4.4101	SlogP: 2.03357	Reactive groups: 0

Topological Properties
Globularity: 0.0763366	Sterimol/B1: 2.38722	Sterimol/B2: 3.3626	Sterimol/B3: 4.57735
Sterimol/B4: 11.916	Sterimol/L: 17.18

Surface and Volume Properties
Accessible surface: 679.18	Positive charged surface: 464.361	Negative charged surface: 209.367	Volume: 377.25
Hydrophobic surface: 562.76	Hydrophilic surface: 116.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs03142377
PUBCHEM-ZINC04618569