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MMsINC code: MMs00428811

Type: Ionized
Formula: C₁₈H₂₀N₅O₂-

SMILES:

O(Cc1ccc(cc1)C)c1c(cccc1OCC)CNc1nnn[n-]1

InChI:

InChI=1/C18H20N5O2/c1-3-24-16-6-4-5-15(11-19-18-20-22-23-21-18)17(16)25-12-14-9-7-13(2)8-10-14/h4-10H,3,11-12H2,1-2H3,(H-,19,20,21,22,23)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1158 kcal/mol

Physical Properties
Molecular Weight: 338.391 g/mol	logS: -4.19574	SlogP: 3.25982	Reactive groups: 0

Topological Properties
Globularity: 0.0526413	Sterimol/B1: 2.12467	Sterimol/B2: 3.32904	Sterimol/B3: 3.45345
Sterimol/B4: 10.3933	Sterimol/L: 14.2177

Surface and Volume Properties
Accessible surface: 591.572	Positive charged surface: 327.26	Negative charged surface: 264.311	Volume: 330.625
Hydrophobic surface: 431.706	Hydrophilic surface: 159.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
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:

MMs00428810
ASINEX-ZINC04999771