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MMsINC code: MMs00866555

Type: Neutral
Formula: C₂₃H₂₁N₄+

SMILES:

[nH+]1c2n(c3c1cccc3)C(NCc1ccccc1)=C(CC=C)C(C)=C2C#N

InChI:

InChI=1/C23H20N4/c1-3-9-18-16(2)19(14-24)23-26-20-12-7-8-13-21(20)27(23)22(18)25-15-17-10-5-4-6-11-17/h3-8,10-13,25H,1,9,15H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0585 kcal/mol

Physical Properties
Molecular Weight: 353.449 g/mol	logS: -6.02841	SlogP: 4.56698	Reactive groups: 0

Topological Properties
Globularity: 0.12521	Sterimol/B1: 2.28443	Sterimol/B2: 2.97641	Sterimol/B3: 4.70097
Sterimol/B4: 9.56215	Sterimol/L: 14.4813

Surface and Volume Properties
Accessible surface: 605.489	Positive charged surface: 361.938	Negative charged surface: 243.551	Volume: 364.25
Hydrophobic surface: 448.919	Hydrophilic surface: 156.57

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

MMs00866556
CHEMDIV-ZINC01467943