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MMsINC code: MMs00895778

Type: Ionized
Formula: C₂₂H₂₇N₄O₃+

SMILES:

O(C)c1ccccc1N1N=C(c2c(cccc2)C1=O)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C22H26N4O3/c1-4-25(5-2)15-14-23-21(27)20-16-10-6-7-11-17(16)22(28)26(24-20)18-12-8-9-13-19(18)29-3/h6-13H,4-5,14-15H2,1-3H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.859 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.66019	SlogP: 1.1006	Reactive groups: 0

Topological Properties
Globularity: 0.0581204	Sterimol/B1: 2.63049	Sterimol/B2: 4.79798	Sterimol/B3: 5.45983
Sterimol/B4: 8.69057	Sterimol/L: 16.2974

Surface and Volume Properties
Accessible surface: 672.39	Positive charged surface: 461.322	Negative charged surface: 211.068	Volume: 397.375
Hydrophobic surface: 548.451	Hydrophilic surface: 123.939

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

search links for this molecule:

Parent related molecule:

MMs00895777
CHEMDIV-ZINC02942738