MMsINC Database Search


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MMsINC code: MMs03551432

Type: Neutral
Formula: C₂₃H₂₂N₅O₃+

SMILES:

O(C)c1c(ccc(OC)c1OC)-c1c2c([n+]([nH]c2C)-c2ccccc2)nc(N)c1C#N

InChI:

InChI=1/C23H21N5O3/c1-13-18-19(15-10-11-17(29-2)21(31-4)20(15)30-3)16(12-24)22(25)26-23(18)28(27-13)14-8-6-5-7-9-14/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)=188.855 kcal/mol

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

Topological Properties
Globularity: 0.129448	Sterimol/B1: 2.50687	Sterimol/B2: 4.45418	Sterimol/B3: 4.55243
Sterimol/B4: 8.08747	Sterimol/L: 18.3816

Surface and Volume Properties
Accessible surface: 674.441	Positive charged surface: 477.662	Negative charged surface: 194.856	Volume: 396.625
Hydrophobic surface: 499.606	Hydrophilic surface: 174.835

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

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Ions/Tautomers related molecules: no related molecules available.