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MMsINC code: MMs03350764

Type: Neutral
Formula: C₂₀H₂₀N₅O+

SMILES:

O=C(Nc1[n+]([nH]c(c1)C)-c1[nH]c2c(n1)cccc2)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.025 kcal/mol

Physical Properties
Molecular Weight: 346.414 g/mol	logS: -6.07832	SlogP: 3.34526	Reactive groups: 0

Topological Properties
Globularity: 0.00648108	Sterimol/B1: 2.10371	Sterimol/B2: 2.51377	Sterimol/B3: 4.70138
Sterimol/B4: 9.32715	Sterimol/L: 16.1151

Surface and Volume Properties
Accessible surface: 615.632	Positive charged surface: 363.486	Negative charged surface: 252.145	Volume: 338.25
Hydrophobic surface: 506.453	Hydrophilic surface: 109.179

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.