MMsINC Database Search


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MMsINC code: MMs03876722

Type: Ionized
Formula: C₁₇H₂₉N₄+

SMILES:

[NH+](CCCC)(CCCC)CCNc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H28N4/c1-3-5-12-21(13-6-4-2)14-11-18-17-19-15-9-7-8-10-16(15)20-17/h7-10H,3-6,11-14H2,1-2H3,(H2,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3354 kcal/mol

Physical Properties
Molecular Weight: 289.447 g/mol	logS: -4.16468	SlogP: 2.4599	Reactive groups: 0

Topological Properties
Globularity: 0.0687027	Sterimol/B1: 2.50852	Sterimol/B2: 3.09672	Sterimol/B3: 4.31701
Sterimol/B4: 10.5859	Sterimol/L: 16.9624

Surface and Volume Properties
Accessible surface: 629.119	Positive charged surface: 468.171	Negative charged surface: 160.948	Volume: 322.75
Hydrophobic surface: 496.524	Hydrophilic surface: 132.595

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03876721
PUBCHEM-ZINC06856607