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PUBCHEM-ZINC05721094

MMsINC code: MMs03358743

Type: Ionized
Formula: C₂₂H₂₇N₄O+

SMILES:

O1CC[NH+](CC1)CCc1nc(NC(C)c2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C22H26N4O/c1-17(18-7-3-2-4-8-18)23-22-19-9-5-6-10-20(19)24-21(25-22)11-12-26-13-15-27-16-14-26/h2-10,17H,11-16H2,1H3,(H,23,24,25)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7779 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -4.36908	SlogP: 2.35597	Reactive groups: 0

Topological Properties
Globularity: 0.116002	Sterimol/B1: 1.98861	Sterimol/B2: 4.1555	Sterimol/B3: 7.02946
Sterimol/B4: 8.9017	Sterimol/L: 16.5563

Surface and Volume Properties
Accessible surface: 676.161	Positive charged surface: 472.97	Negative charged surface: 198.093	Volume: 375.125
Hydrophobic surface: 589.885	Hydrophilic surface: 86.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03358742
PUBCHEM-ZINC05721094