MMsINC Database Search


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MMsINC code: MMs00711206

Type: Tautomer
Formula: C₁₂H₂₁ClN₂+2

SMILES:

Clc1cc(ccc1)C[NH+](CC[NH+](C)C)C

InChI:

InChI=1/C12H19ClN2/c1-14(2)7-8-15(3)10-11-5-4-6-12(13)9-11/h4-6,9H,7-8,10H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1735 kcal/mol

Physical Properties
Molecular Weight: 228.767 g/mol	logS: -1.83973	SlogP: -0.2344	Reactive groups: 0

Topological Properties
Globularity: 0.0789618	Sterimol/B1: 2.53671	Sterimol/B2: 3.63091	Sterimol/B3: 4.29838
Sterimol/B4: 5.26894	Sterimol/L: 14.996

Surface and Volume Properties
Accessible surface: 487.8	Positive charged surface: 359.426	Negative charged surface: 128.374	Volume: 247.625
Hydrophobic surface: 397.484	Hydrophilic surface: 90.316

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:

MMs00711205
CHEMBRIDGE-ZINC02494369