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PUBCHEM-ZINC06282885

MMsINC code: MMs03658728

Type: Ionized
Formula: C₂₃H₂₅N₆O₃+

SMILES:

O1CC[NH+](CC1)C(c1cc2c(nc1O)cc(OC)cc2)c1nnnn1Cc1ccccc1

InChI:

InChI=1/C23H24N6O3/c1-31-18-8-7-17-13-19(23(30)24-20(17)14-18)21(28-9-11-32-12-10-28)22-25-26-27-29(22)15-16-5-3-2-4-6-16/h2-8,13-14,21H,9-12,15H2,1H3,(H,24,30)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9184 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 433.492 g/mol	logS: -3.32386	SlogP: 1.3502	Reactive groups: 0

Topological Properties
Globularity: 0.168607	Sterimol/B1: 2.87436	Sterimol/B2: 4.36522	Sterimol/B3: 5.09662
Sterimol/B4: 8.45864	Sterimol/L: 16.768

Surface and Volume Properties
Accessible surface: 644.297	Positive charged surface: 457.015	Negative charged surface: 151.807	Volume: 409.875
Hydrophobic surface: 525.131	Hydrophilic surface: 119.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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: 0

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Parent related molecule:

MMs03658727
PUBCHEM-ZINC06282885