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MMsINC code: MMs01150392

Type: Ionized
Formula: C₂₃H₃₃N₆O+

SMILES:

O=C(NCCCC)N1Cc2c(nc(nc2N2CC[NH+](CC2)C)-c2ccccc2)CC1

InChI:

InChI=1/C23H32N6O/c1-3-4-11-24-23(30)29-12-10-20-19(17-29)22(28-15-13-27(2)14-16-28)26-21(25-20)18-8-6-5-7-9-18/h5-9H,3-4,10-17H2,1-2H3,(H,24,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5221 kcal/mol

Physical Properties
Molecular Weight: 409.558 g/mol	logS: -4.49676	SlogP: 1.61247	Reactive groups: 0

Topological Properties
Globularity: 0.0678714	Sterimol/B1: 2.32103	Sterimol/B2: 5.41228	Sterimol/B3: 5.93433
Sterimol/B4: 6.64936	Sterimol/L: 20.2659

Surface and Volume Properties
Accessible surface: 731.494	Positive charged surface: 566.214	Negative charged surface: 158.967	Volume: 423.375
Hydrophobic surface: 595.815	Hydrophilic surface: 135.679

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

MMs01150391
COMGENEX-ZINC04590220