MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00428690

Type: Ionized
Formula: C₂₃H₂₇N₂O₂+

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1OCC)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C23H26N2O2/c1-3-26-23-13-20(14-25-16-21-5-4-12-24-15-21)10-11-22(23)27-17-19-8-6-18(2)7-9-19/h4-13,15,25H,3,14,16-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8373 kcal/mol

Physical Properties
Molecular Weight: 363.481 g/mol	logS: -4.28054	SlogP: 4.43052	Reactive groups: 0

Topological Properties
Globularity: 0.0767771	Sterimol/B1: 2.46618	Sterimol/B2: 4.06114	Sterimol/B3: 5.12131
Sterimol/B4: 8.51436	Sterimol/L: 20.5185

Surface and Volume Properties
Accessible surface: 715.855	Positive charged surface: 508.82	Negative charged surface: 207.035	Volume: 385
Hydrophobic surface: 640.916	Hydrophilic surface: 74.939

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00428689
ASINEX-ZINC04999707