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MMsINC code: MMs03065530

Type: Ionized
Formula: C₂₀H₁₉N₄O+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1nc2c(nc1)cccc2

InChI:

InChI=1/C20H18N4O/c1-25-12-6-7-15-14(10-12)13-8-9-21-20(19(13)24-15)18-11-22-16-4-2-3-5-17(16)23-18/h2-7,10-11,20-21,24H,8-9H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4878 kcal/mol

Physical Properties
Molecular Weight: 331.399 g/mol	logS: -2.99808	SlogP: 2.42407	Reactive groups: 0

Topological Properties
Globularity: 0.044385	Sterimol/B1: 2.89482	Sterimol/B2: 3.22083	Sterimol/B3: 3.50181
Sterimol/B4: 7.21279	Sterimol/L: 18.6851

Surface and Volume Properties
Accessible surface: 594.557	Positive charged surface: 419.817	Negative charged surface: 168.514	Volume: 322.875
Hydrophobic surface: 486.024	Hydrophilic surface: 108.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03065529
PUBCHEM-ZINC03738845