MMsINC Database Search


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

MMsINC code: MMs03576214

Type: Neutral
Formula: C₂₃H₂₂N₅O₃+

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1c2c([n+]([nH]c2C)-c2ccccc2)nc(N)c1C#N

InChI:

InChI=1/C23H21N5O3/c1-13-19-20(14-10-17(29-2)21(31-4)18(11-14)30-3)16(12-24)22(25)26-23(19)28(27-13)15-8-6-5-7-9-15/h5-11H,1-4H3,(H2,25,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.878 kcal/mol

Physical Properties
Molecular Weight: 416.461 g/mol	logS: -6.61398	SlogP: 3.2947	Reactive groups: 0

Topological Properties
Globularity: 0.128187	Sterimol/B1: 3.17435	Sterimol/B2: 3.35045	Sterimol/B3: 5.48464
Sterimol/B4: 7.57828	Sterimol/L: 18.7715

Surface and Volume Properties
Accessible surface: 683.02	Positive charged surface: 486.913	Negative charged surface: 190.29	Volume: 394.125
Hydrophobic surface: 499.926	Hydrophilic surface: 183.094

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 3
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:

Ions/Tautomers related molecules: no related molecules available.