MMsINC Database Search


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MMsINC code: MMs03492673

Type: Neutral
Formula: C₂₀H₂₀N₅O+

SMILES:

O=C(Nc1[n+]([nH]c(c1)C)-c1nc2c(n1CC)cccc2)c1ccccc1

InChI:

InChI=1/C20H19N5O/c1-3-24-17-12-8-7-11-16(17)21-20(24)25-18(13-14(2)23-25)22-19(26)15-9-5-4-6-10-15/h4-13H,3H2,1-2H3,(H,22,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.411 kcal/mol

Physical Properties
Molecular Weight: 346.414 g/mol	logS: -5.3517	SlogP: 3.48812	Reactive groups: 0

Topological Properties
Globularity: 0.0181772	Sterimol/B1: 2.09082	Sterimol/B2: 3.61476	Sterimol/B3: 5.86142
Sterimol/B4: 8.11589	Sterimol/L: 15.324

Surface and Volume Properties
Accessible surface: 599.581	Positive charged surface: 351.229	Negative charged surface: 248.352	Volume: 336.75
Hydrophobic surface: 507.699	Hydrophilic surface: 91.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.