MMsINC Database Search


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MMsINC code: MMs02353035

Type: Neutral
Formula: C₁₈H₂₇N₅+2

SMILES:

[nH+]1c2c(ccc(c2)C)c(NCCC[NH+](C)C)c2c1n(nc2C)C

InChI:

InChI=1/C18H25N5/c1-12-7-8-14-15(11-12)20-18-16(13(2)21-23(18)5)17(14)19-9-6-10-22(3)4/h7-8,11H,6,9-10H2,1-5H3,(H,19,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8882 kcal/mol

Physical Properties
Molecular Weight: 313.449 g/mol	logS: -4.02186	SlogP: 1.46314	Reactive groups: 0

Topological Properties
Globularity: 0.0396308	Sterimol/B1: 2.4686	Sterimol/B2: 3.03885	Sterimol/B3: 3.29064
Sterimol/B4: 9.76645	Sterimol/L: 16.5272

Surface and Volume Properties
Accessible surface: 603.206	Positive charged surface: 487.468	Negative charged surface: 107.194	Volume: 334.875
Hydrophobic surface: 494.972	Hydrophilic surface: 108.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 4
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

MMs02353036
NCID-ZINC01729962