MMsINC Database Search


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MMsINC code: MMs02325841

Type: Neutral
Formula: C₁₀H₁₆ClN₂+

SMILES:

Clc1ccccc1C[N+](N)(CC)C

InChI:

InChI=1/C10H16ClN2/c1-3-13(2,12)8-9-6-4-5-7-10(9)11/h4-7H,3,8,12H2,1-2H3/q+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3809 kcal/mol

Physical Properties
Molecular Weight: 199.705 g/mol	logS: -2.27337	SlogP: 2.4466	Reactive groups: 0

Topological Properties
Globularity: 0.127572	Sterimol/B1: 2.43166	Sterimol/B2: 3.68407	Sterimol/B3: 3.81826
Sterimol/B4: 4.66912	Sterimol/L: 12.2943

Surface and Volume Properties
Accessible surface: 387.66	Positive charged surface: 245.4	Negative charged surface: 142.26	Volume: 199.25
Hydrophobic surface: 316.09	Hydrophilic surface: 71.57

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

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: no related molecules available.