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MMsINC code: MMs00866957

Type: Neutral
Formula: C₁₃H₁₄ClN₂+

SMILES:

Clc1ccc(cc1)-c1n2CCCCc2[nH+]c1

InChI:

InChI=1/C13H13ClN2/c14-11-6-4-10(5-7-11)12-9-15-13-3-1-2-8-16(12)13/h4-7,9H,1-3,8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8095 kcal/mol

Physical Properties
Molecular Weight: 233.722 g/mol	logS: -3.40742	SlogP: 3.22527	Reactive groups: 0

Topological Properties
Globularity: 0.092688	Sterimol/B1: 2.51504	Sterimol/B2: 3.65083	Sterimol/B3: 3.96381
Sterimol/B4: 5.08139	Sterimol/L: 13.9291

Surface and Volume Properties
Accessible surface: 444.334	Positive charged surface: 294.853	Negative charged surface: 149.482	Volume: 226.25
Hydrophobic surface: 379.655	Hydrophilic surface: 64.679

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

MMs00866958
CHEMDIV-ZINC01509477