MMsINC Database Search


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MMsINC code: MMs02342177

Type: Ionized
Formula: C₁₄H₂₈N₅+

SMILES:

[NH+](CCCC(Nc1nccc(N)c1N)C)(CC)CC

InChI:

InChI=1/C14H27N5/c1-4-19(5-2)10-6-7-11(3)18-14-13(16)12(15)8-9-17-14/h8-9,11H,4-7,10,16H2,1-3H3,(H3,15,17,18)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9119 kcal/mol

Physical Properties
Molecular Weight: 266.413 g/mol	logS: -0.93489	SlogP: 0.7513	Reactive groups: 0

Topological Properties
Globularity: 0.107349	Sterimol/B1: 3.01363	Sterimol/B2: 4.81152	Sterimol/B3: 4.96423
Sterimol/B4: 6.0856	Sterimol/L: 15.2037

Surface and Volume Properties
Accessible surface: 563.708	Positive charged surface: 460.94	Negative charged surface: 102.768	Volume: 296.875
Hydrophobic surface: 372.211	Hydrophilic surface: 191.497

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02342175
NCID-ZINC01716575