MMsINC Database Search


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MMsINC code: MMs02461601

Type: Tautomer
Formula: C₁₂H₂₆N₂+2

SMILES:

[NH2+]1CCCCC1CC1CC[NH+](CC1)C

InChI:

InChI=1/C12H24N2/c1-14-8-5-11(6-9-14)10-12-4-2-3-7-13-12/h11-13H,2-10H2,1H3/p+2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1874 kcal/mol

Physical Properties
Molecular Weight: 198.354 g/mol	logS: -0.79122	SlogP: -0.5829	Reactive groups: 0

Topological Properties
Globularity: 0.0924242	Sterimol/B1: 2.98483	Sterimol/B2: 3.14667	Sterimol/B3: 3.43131
Sterimol/B4: 4.28324	Sterimol/L: 14.1276

Surface and Volume Properties
Accessible surface: 446.979	Positive charged surface: 417.869	Negative charged surface: 29.1099	Volume: 231.875
Hydrophobic surface: 363.208	Hydrophilic surface: 83.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs02461600
NCID-ZINC05432874