MMsINC Database Search


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MMsINC code: MMs00003663

Type: Neutral
Formula: C₁₁H₁₆ClN₂+

SMILES:

Clc1cc(N2CC[NH2+]CC2)c(cc1)C

InChI:

InChI=1/C11H15ClN2/c1-9-2-3-10(12)8-11(9)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8137 kcal/mol

Physical Properties
Molecular Weight: 211.716 g/mol	logS: -2.09844	SlogP: 1.03182	Reactive groups: 0

Topological Properties
Globularity: 0.142746	Sterimol/B1: 2.18226	Sterimol/B2: 2.84994	Sterimol/B3: 4.04823
Sterimol/B4: 7.02099	Sterimol/L: 11.7548

Surface and Volume Properties
Accessible surface: 412.449	Positive charged surface: 279.683	Negative charged surface: 132.766	Volume: 213.375
Hydrophobic surface: 346.287	Hydrophilic surface: 66.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

MMs00003664
ACROSORGANICS-ZINC00066075