MMsINC Database Search


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MMsINC code: MMs03759300

Type: Neutral
Formula: C₂₄H₂₆N₅O+

SMILES:

O=C(N(CC)CC)c1c2c([n+]([nH]c2C)-c2ccccc2C)nc(c1)-c1cccnc1

InChI:

InChI=1/C24H25N5O/c1-5-28(6-2)24(30)19-14-20(18-11-9-13-25-15-18)26-23-22(19)17(4)27-29(23)21-12-8-7-10-16(21)3/h7-15H,5-6H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.315 kcal/mol

Physical Properties
Molecular Weight: 400.506 g/mol	logS: -5.64546	SlogP: 4.00044	Reactive groups: 0

Topological Properties
Globularity: 0.128387	Sterimol/B1: 2.79428	Sterimol/B2: 5.51559	Sterimol/B3: 5.73183
Sterimol/B4: 8.54527	Sterimol/L: 17.051

Surface and Volume Properties
Accessible surface: 676.267	Positive charged surface: 443.704	Negative charged surface: 224.366	Volume: 404.625
Hydrophobic surface: 563.181	Hydrophilic surface: 113.086

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: no related molecules available.