MMsINC Database Search


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MMsINC code: MMs03119004

Type: Ionized
Formula: C₁₄H₂₂N₂+2

SMILES:

[NH2+]1C2C(CCC1)C[NH+](C2)Cc1ccccc1

InChI:

InChI=1/C14H20N2/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16/h1-3,5-6,13-15H,4,7-11H2/p+2/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7929 kcal/mol

Physical Properties
Molecular Weight: 218.344 g/mol	logS: -1.75204	SlogP: -0.3065	Reactive groups: 0

Topological Properties
Globularity: 0.0897491	Sterimol/B1: 3.17429	Sterimol/B2: 3.53603	Sterimol/B3: 3.64477
Sterimol/B4: 4.31084	Sterimol/L: 14.2318

Surface and Volume Properties
Accessible surface: 458.787	Positive charged surface: 360.019	Negative charged surface: 98.7687	Volume: 244
Hydrophobic surface: 402.799	Hydrophilic surface: 55.988

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

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:

MMs03119003
PUBCHEM-ZINC04399321