MMsINC Database Search


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MMsINC code: MMs03838159

Type: Neutral
Formula: C₂₃H₁₉N₄+

SMILES:

[n+]1(c2c([nH]c1-c1c(n[nH]c1-c1ccccc1)-c1ccccc1)cccc2)C

InChI:

InChI=1/C23H18N4/c1-27-19-15-9-8-14-18(19)24-23(27)20-21(16-10-4-2-5-11-16)25-26-22(20)17-12-6-3-7-13-17/h2-15H,1H3,(H,24,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0625 kcal/mol

Physical Properties
Molecular Weight: 351.433 g/mol	logS: -7.58626	SlogP: 5.0757	Reactive groups: 0

Topological Properties
Globularity: 0.142337	Sterimol/B1: 2.40105	Sterimol/B2: 5.41714	Sterimol/B3: 5.82888
Sterimol/B4: 6.73056	Sterimol/L: 15.3354

Surface and Volume Properties
Accessible surface: 593.486	Positive charged surface: 357.183	Negative charged surface: 236.303	Volume: 350.125
Hydrophobic surface: 503.486	Hydrophilic surface: 90

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.