MMsINC Database Search


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MMsINC code: MMs03062913

Type: Ionized
Formula: C₁₂H₂₆N₂+2

SMILES:

[NH2+]1CCC(C)C1C1CC[NH+](CC1)CC

InChI:

InChI=1/C12H24N2/c1-3-14-8-5-11(6-9-14)12-10(2)4-7-13-12/h10-13H,3-9H2,1-2H3/p+2/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0183 kcal/mol

Physical Properties
Molecular Weight: 198.354 g/mol	logS: -0.91666	SlogP: -0.727	Reactive groups: 0

Topological Properties
Globularity: 0.0805666	Sterimol/B1: 2.73634	Sterimol/B2: 3.4627	Sterimol/B3: 3.61413
Sterimol/B4: 4.67975	Sterimol/L: 13.7407

Surface and Volume Properties
Accessible surface: 440.147	Positive charged surface: 385.928	Negative charged surface: 54.2193	Volume: 233.625
Hydrophobic surface: 339.916	Hydrophilic surface: 100.231

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

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Parent related molecule:

MMs03062912
PUBCHEM-ZINC03734403