MMsINC Database Search


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MMsINC code: MMs00441746

Type: Tautomer
Formula: C₁₃H₂₂N₂+2

SMILES:

[NH2+](Cc1ccccc1)C1CC[NH+](CC1)C

InChI:

InChI=1/C13H20N2/c1-15-9-7-13(8-10-15)14-11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9291 kcal/mol

Physical Properties
Molecular Weight: 206.333 g/mol	logS: -1.52687	SlogP: -0.3065	Reactive groups: 0

Topological Properties
Globularity: 0.0638536	Sterimol/B1: 3.04952	Sterimol/B2: 3.43335	Sterimol/B3: 3.49744
Sterimol/B4: 3.86918	Sterimol/L: 15.1972

Surface and Volume Properties
Accessible surface: 463.926	Positive charged surface: 367.797	Negative charged surface: 96.129	Volume: 236
Hydrophobic surface: 395.155	Hydrophilic surface: 68.771

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

MMs00441745
ASINEX-ZINC06645104