MMsINC Database Search


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MMsINC code: MMs01942535

Type: Ionized
Formula: C₂₂H₂₃N₄O+

SMILES:

o1c2ncnc(NCC[NH+](C)C)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H22N4O/c1-26(2)14-13-23-21-19-18(16-9-5-3-6-10-16)20(17-11-7-4-8-12-17)27-22(19)25-15-24-21/h3-12,15H,13-14H2,1-2H3,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8889 kcal/mol

Physical Properties
Molecular Weight: 359.453 g/mol	logS: -7.30035	SlogP: 3.1132	Reactive groups: 0

Topological Properties
Globularity: 0.0459017	Sterimol/B1: 2.87444	Sterimol/B2: 4.20811	Sterimol/B3: 5.83969
Sterimol/B4: 6.89765	Sterimol/L: 18.0347

Surface and Volume Properties
Accessible surface: 647.849	Positive charged surface: 475.468	Negative charged surface: 168.012	Volume: 367.75
Hydrophobic surface: 500.165	Hydrophilic surface: 147.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01942534
IBS-ZINC05347486