MMsINC Database Search


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MMsINC code: MMs02261173

Type: Ionized
Formula: C₁₇H₂₄N₅+

SMILES:

[NH+](CCCNc1c2c(nc3c1cccc3)n(nc2C)C)(C)C

InChI:

InChI=1/C17H23N5/c1-12-15-16(18-10-7-11-21(2)3)13-8-5-6-9-14(13)19-17(15)22(4)20-12/h5-6,8-9H,7,10-11H2,1-4H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7437 kcal/mol

Physical Properties
Molecular Weight: 298.414 g/mol	logS: -3.57233	SlogP: 1.73562	Reactive groups: 0

Topological Properties
Globularity: 0.0446569	Sterimol/B1: 2.23604	Sterimol/B2: 2.87081	Sterimol/B3: 4.07204
Sterimol/B4: 8.88312	Sterimol/L: 15.3741

Surface and Volume Properties
Accessible surface: 570.816	Positive charged surface: 452.687	Negative charged surface: 108.863	Volume: 317.25
Hydrophobic surface: 467.919	Hydrophilic surface: 102.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02261171
NCID-ZINC01610358