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MMsINC code: MMs01193582

Type: Neutral
Formula: C₂₃H₂₃N₄O₃+

SMILES:

o1cccc1C(=O)N(Cc1cccnc1)Cc1[nH+]ccn1Cc1cc(OC)ccc1

InChI:

InChI=1/C23H22N4O3/c1-29-20-7-2-5-18(13-20)15-26-11-10-25-22(26)17-27(16-19-6-3-9-24-14-19)23(28)21-8-4-12-30-21/h2-14H,15-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5157 kcal/mol

Physical Properties
Molecular Weight: 403.462 g/mol	logS: -3.57819	SlogP: 3.9889	Reactive groups: 0

Topological Properties
Globularity: 0.225861	Sterimol/B1: 4.13978	Sterimol/B2: 5.61406	Sterimol/B3: 6.2071
Sterimol/B4: 7.30319	Sterimol/L: 14.7355

Surface and Volume Properties
Accessible surface: 649.354	Positive charged surface: 458.853	Negative charged surface: 190.501	Volume: 394.5
Hydrophobic surface: 551.824	Hydrophilic surface: 97.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01193583
COMGENEX-ZINC06722914