MMsINC Database Search


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MMsINC code: MMs01535272

Type: Neutral
Formula: C₁₂H₂₂N₂+2

SMILES:

[NH+](Cc1ccc(cc1)C[NH3+])(CC)CC

InChI:

InChI=1/C12H20N2/c1-3-14(4-2)10-12-7-5-11(9-13)6-8-12/h5-8H,3-4,9-10,13H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2226 kcal/mol

Physical Properties
Molecular Weight: 194.322 g/mol	logS: -1.52689	SlogP: 0.386	Reactive groups: 0

Topological Properties
Globularity: 0.104509	Sterimol/B1: 2.09268	Sterimol/B2: 3.28142	Sterimol/B3: 3.82796
Sterimol/B4: 6.64133	Sterimol/L: 13.3791

Surface and Volume Properties
Accessible surface: 452.305	Positive charged surface: 361.014	Negative charged surface: 91.2908	Volume: 229.875
Hydrophobic surface: 314.941	Hydrophilic surface: 137.364

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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Ions/Tautomers related molecules

MMs01535273
ENAMINE-ZINC04218343