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MMsINC code: MMs00921012

Type: Neutral
Formula: C₂₃H₂₁N₄+

SMILES:

[nH+]1c2n(c(Nc3ccc(cc3)C)c1-c1c3c([nH]c1)cccc3)C(=CC=C2)C

InChI:

InChI=1/C23H20N4/c1-15-10-12-17(13-11-15)25-23-22(26-21-9-5-6-16(2)27(21)23)19-14-24-20-8-4-3-7-18(19)20/h3-14,24-25H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6635 kcal/mol

Physical Properties
Molecular Weight: 353.449 g/mol	logS: -5.98807	SlogP: 5.39012	Reactive groups: 0

Topological Properties
Globularity: 0.114602	Sterimol/B1: 2.56611	Sterimol/B2: 2.72034	Sterimol/B3: 4.98464
Sterimol/B4: 9.69872	Sterimol/L: 14.4624

Surface and Volume Properties
Accessible surface: 615.668	Positive charged surface: 385.812	Negative charged surface: 227.35	Volume: 358.75
Hydrophobic surface: 533.421	Hydrophilic surface: 82.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00921013
CHEMDIV-ZINC03911620