MMsINC Database Search


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MMsINC code: MMs01131442

Type: Ionized
Formula: C₂₂H₂₈N₃O₂+

SMILES:

O(CC)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C([NH2+]CCCC)C

InChI:

InChI=1/C22H27N3O2/c1-4-6-15-23-16(3)21-24-18-12-8-7-11-17(18)22(26)25(21)19-13-9-10-14-20(19)27-5-2/h7-14,16,23H,4-6,15H2,1-3H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1126 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.40087	SlogP: 3.5277	Reactive groups: 0

Topological Properties
Globularity: 0.276821	Sterimol/B1: 5.32569	Sterimol/B2: 5.40937	Sterimol/B3: 6.75065
Sterimol/B4: 6.91166	Sterimol/L: 14.8665

Surface and Volume Properties
Accessible surface: 675.591	Positive charged surface: 460.249	Negative charged surface: 215.342	Volume: 383.25
Hydrophobic surface: 569.888	Hydrophilic surface: 105.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1

search links for this molecule:

Parent related molecule:

MMs01131441
COMGENEX-ZINC04345891