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MMsINC code: MMs01856491

Type: Ionized
Formula: C₂₃H₂₃N₄O+

SMILES:

o1c2c(ncnc2N2CC[NH+](CC2)C\C=C\c2ccccc2)c2c1cccc2

InChI:

InChI=1/C23H22N4O/c1-2-7-18(8-3-1)9-6-12-26-13-15-27(16-14-26)23-22-21(24-17-25-23)19-10-4-5-11-20(19)28-22/h1-11,17H,12-16H2/p+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4929 kcal/mol

Physical Properties
Molecular Weight: 371.464 g/mol	logS: -6.08328	SlogP: 2.7943	Reactive groups: 0

Topological Properties
Globularity: 0.0313183	Sterimol/B1: 2.46915	Sterimol/B2: 3.36251	Sterimol/B3: 4.32477
Sterimol/B4: 7.8641	Sterimol/L: 19.57

Surface and Volume Properties
Accessible surface: 668.939	Positive charged surface: 468.975	Negative charged surface: 194.311	Volume: 373.375
Hydrophobic surface: 559.109	Hydrophilic surface: 109.83

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01856490
IBS-ZINC02414949