MMsINC Database Search


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MMsINC code: MMs02360355

Type: Neutral
Formula: C₁₂H₁₉ClN₂+2

SMILES:

Clc1ccc(cc1)C1[NH+](CCC[NH+]1C)C

InChI:

InChI=1/C12H17ClN2/c1-14-8-3-9-15(2)12(14)10-4-6-11(13)7-5-10/h4-7,12H,3,8-9H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.1555 kcal/mol

Physical Properties
Molecular Weight: 226.751 g/mol	logS: -2.07107	SlogP: -0.1328	Reactive groups: 0

Topological Properties
Globularity: 0.208149	Sterimol/B1: 2.32742	Sterimol/B2: 3.28847	Sterimol/B3: 4.3452
Sterimol/B4: 7.35678	Sterimol/L: 13.3497

Surface and Volume Properties
Accessible surface: 436.969	Positive charged surface: 317.699	Negative charged surface: 119.27	Volume: 234.25
Hydrophobic surface: 373.065	Hydrophilic surface: 63.904

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

MMs02360356
NCID-ZINC01744671