MMsINC Database Search


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MMsINC code: MMs00578973

Type: Tautomer
Formula: C₁₄H₂₀N₄+2

SMILES:

[nH+]1cccc(C)c1NCCNc1[nH+]cccc1C

InChI:

InChI=1/C14H18N4/c1-11-5-3-7-15-13(11)17-9-10-18-14-12(2)6-4-8-16-14/h3-8H,9-10H2,1-2H3,(H,15,17)(H,16,18)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8177 kcal/mol

Physical Properties
Molecular Weight: 244.342 g/mol	logS: -1.15054	SlogP: 1.45564	Reactive groups: 0

Topological Properties
Globularity: 0.0113198	Sterimol/B1: 2.34338	Sterimol/B2: 2.44136	Sterimol/B3: 2.45419
Sterimol/B4: 6.79937	Sterimol/L: 16.3183

Surface and Volume Properties
Accessible surface: 519.133	Positive charged surface: 391.45	Negative charged surface: 127.682	Volume: 262.375
Hydrophobic surface: 411.404	Hydrophilic surface: 107.729

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

search links for this molecule:

Parent related molecule:

MMs00578972
CHEMBLOCK-ZINC04776299