MMsINC Database Search


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MMsINC code: MMs00945797

Type: Neutral
Formula: C₂₃H₂₂N₅+

SMILES:

[nH+]1c2n(C=CN=C2)c(Nc2c(cccc2C)CC)c1-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H21N5/c1-3-16-8-6-7-15(2)21(16)27-23-22(26-20-14-24-11-12-28(20)23)18-13-25-19-10-5-4-9-17(18)19/h4-14,25,27H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.915 kcal/mol

Physical Properties
Molecular Weight: 368.464 g/mol	logS: -5.4324	SlogP: 4.92559	Reactive groups: 0

Topological Properties
Globularity: 0.211699	Sterimol/B1: 2.45822	Sterimol/B2: 5.01146	Sterimol/B3: 5.46068
Sterimol/B4: 7.73739	Sterimol/L: 16.3433

Surface and Volume Properties
Accessible surface: 617.909	Positive charged surface: 402.203	Negative charged surface: 210.72	Volume: 373.25
Hydrophobic surface: 475.535	Hydrophilic surface: 142.374

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

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Ions/Tautomers related molecules

MMs00945798
CHEMDIV-ZINC04733486