MMsINC Database Search


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MMsINC code: MMs03143944

Type: Ionized
Formula: C₁₄H₂₁N₄+

SMILES:

[NH2+](C(C)C)CCN1CCn2c3c(nc12)cccc3

InChI:

InChI=1/C14H20N4/c1-11(2)15-7-8-17-9-10-18-13-6-4-3-5-12(13)16-14(17)18/h3-6,11,15H,7-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7964 kcal/mol

Physical Properties
Molecular Weight: 245.35 g/mol	logS: -2.77355	SlogP: 1.0945	Reactive groups: 0

Topological Properties
Globularity: 0.0662868	Sterimol/B1: 2.08081	Sterimol/B2: 4.47799	Sterimol/B3: 5.03682
Sterimol/B4: 5.5206	Sterimol/L: 15.1626

Surface and Volume Properties
Accessible surface: 514.921	Positive charged surface: 385.982	Negative charged surface: 128.939	Volume: 260.625
Hydrophobic surface: 409.906	Hydrophilic surface: 105.015

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03143943
PUBCHEM-ZINC04635702