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MMsINC code: MMs03650412

Type: Ionized
Formula: C₂₃H₂₄N₃O+

SMILES:

O(c1cc2c([nH]c(-c3ncccc3)c2CCCC[NH3+])cc1)c1ccccc1

InChI:

InChI=1/C23H23N3O/c24-14-6-4-10-19-20-16-18(27-17-8-2-1-3-9-17)12-13-21(20)26-23(19)22-11-5-7-15-25-22/h1-3,5,7-9,11-13,15-16,26H,4,6,10,14,24H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1075 kcal/mol

Physical Properties
Molecular Weight: 358.465 g/mol	logS: -4.66887	SlogP: 4.58677	Reactive groups: 0

Topological Properties
Globularity: 0.0997487	Sterimol/B1: 3.0266	Sterimol/B2: 4.93279	Sterimol/B3: 5.66112
Sterimol/B4: 7.47555	Sterimol/L: 16.2747

Surface and Volume Properties
Accessible surface: 673.004	Positive charged surface: 461.234	Negative charged surface: 207.633	Volume: 371
Hydrophobic surface: 563.66	Hydrophilic surface: 109.344

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

MMs03650411
PUBCHEM-ZINC06269723