MMsINC Database Search


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MMsINC code: MMs03701705

Type: Ionized
Formula: C₂₃H₂₆N₃O₂+

SMILES:

O(C)c1ccc2ncccc2c1-c1[nH]c2c(cc(OC)cc2)c1CCCC[NH3+]

InChI:

InChI=1/C23H25N3O2/c1-27-15-8-9-20-18(14-15)16(6-3-4-12-24)23(26-20)22-17-7-5-13-25-19(17)10-11-21(22)28-2/h5,7-11,13-14,26H,3-4,6,12,24H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0235 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -4.8648	SlogP: 3.96487	Reactive groups: 0

Topological Properties
Globularity: 0.276197	Sterimol/B1: 4.85481	Sterimol/B2: 5.46681	Sterimol/B3: 5.94401
Sterimol/B4: 8.01783	Sterimol/L: 15.9039

Surface and Volume Properties
Accessible surface: 677.842	Positive charged surface: 528.661	Negative charged surface: 142.038	Volume: 382
Hydrophobic surface: 545.778	Hydrophilic surface: 132.064

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

search links for this molecule:

Parent related molecule:

MMs03701704
PUBCHEM-ZINC06389187