MMsINC Database Search


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MMsINC code: MMs00490563

Type: Neutral
Formula: C₂₃H₂₇N₃+2

SMILES:

[NH+]1(CC[NH+](Cc2ccccc2)C1c1nc(ccc1)C)Cc1ccccc1

InChI:

InChI=1/C23H25N3/c1-19-9-8-14-22(24-19)23-25(17-20-10-4-2-5-11-20)15-16-26(23)18-21-12-6-3-7-13-21/h2-14,23H,15-18H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4632 kcal/mol

Physical Properties
Molecular Weight: 345.49 g/mol	logS: -3.87898	SlogP: 2.20072	Reactive groups: 0

Topological Properties
Globularity: 0.280202	Sterimol/B1: 2.5078	Sterimol/B2: 2.64206	Sterimol/B3: 6.60269
Sterimol/B4: 10.71	Sterimol/L: 13.839

Surface and Volume Properties
Accessible surface: 635.335	Positive charged surface: 417.834	Negative charged surface: 217.501	Volume: 375.25
Hydrophobic surface: 597.936	Hydrophilic surface: 37.399

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00490564
CHEMBLOCK-ZINC00054193