MMsINC Database Search


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MMsINC code: MMs01439476

Type: Ionized
Formula: C₂₄H₂₇N₂O₂+

SMILES:

O(C)c1cc(ccc1)C[NH+](C(C(=O)Nc1ccc(cc1)C)c1ccccc1)C

InChI:

InChI=1/C24H26N2O2/c1-18-12-14-21(15-13-18)25-24(27)23(20-9-5-4-6-10-20)26(2)17-19-8-7-11-22(16-19)28-3/h4-16,23H,17H2,1-3H3,(H,25,27)/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4662 kcal/mol

Physical Properties
Molecular Weight: 375.492 g/mol	logS: -5.52057	SlogP: 3.76022	Reactive groups: 0

Topological Properties
Globularity: 0.0763552	Sterimol/B1: 2.49378	Sterimol/B2: 3.61331	Sterimol/B3: 4.38051
Sterimol/B4: 11.0311	Sterimol/L: 18.8942

Surface and Volume Properties
Accessible surface: 693.233	Positive charged surface: 461.919	Negative charged surface: 231.314	Volume: 395.875
Hydrophobic surface: 646.634	Hydrophilic surface: 46.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01439475
ENAMINE-ZINC03434177