MMsINC Database Search


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MMsINC code: MMs00020706

Type: Tautomer
Formula: C₁₂H₂₀N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C)Cc1ccccc1

InChI:

InChI=1/C12H18N2/c1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4186 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -1.25428	SlogP: -1.1338	Reactive groups: 0

Topological Properties
Globularity: 0.129435	Sterimol/B1: 2.91608	Sterimol/B2: 3.25816	Sterimol/B3: 4.17623
Sterimol/B4: 4.92172	Sterimol/L: 13.5425

Surface and Volume Properties
Accessible surface: 428.613	Positive charged surface: 350.646	Negative charged surface: 77.967	Volume: 220.625
Hydrophobic surface: 364.198	Hydrophilic surface: 64.415

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

search links for this molecule:

Parent related molecule:

MMs00020705
ALFAAESAR-ZINC00237662