MMsINC Database Search


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MMsINC code: MMs00317752

Type: Neutral
Formula: C₁₂H₂₀N₂+2

SMILES:

[NH3+]Cc1ccc(cc1)C[NH+]1CCCC1

InChI:

InChI=1/C12H18N2/c13-9-11-3-5-12(6-4-11)10-14-7-1-2-8-14/h3-6H,1-2,7-10,13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2992 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -1.42485	SlogP: 0.14	Reactive groups: 0

Topological Properties
Globularity: 0.0773481	Sterimol/B1: 2.52122	Sterimol/B2: 2.81299	Sterimol/B3: 4.0108
Sterimol/B4: 4.76762	Sterimol/L: 14.521

Surface and Volume Properties
Accessible surface: 440.045	Positive charged surface: 366.592	Negative charged surface: 73.4528	Volume: 219
Hydrophobic surface: 333.775	Hydrophilic surface: 106.27

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

MMs00317753
ASINEX-ZINC04207373