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MMsINC code: MMs01299926

Type: Neutral
Formula: C₁₄H₁₆ClN₂+

SMILES:

Clc1ccc(cc1)-c1n2CCCCCc2[nH+]c1

InChI:

InChI=1/C14H15ClN2/c15-12-7-5-11(6-8-12)13-10-16-14-4-2-1-3-9-17(13)14/h5-8,10H,1-4,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3376 kcal/mol

Physical Properties
Molecular Weight: 247.749 g/mol	logS: -3.60919	SlogP: 3.61537	Reactive groups: 0

Topological Properties
Globularity: 0.108365	Sterimol/B1: 2.25568	Sterimol/B2: 3.37688	Sterimol/B3: 4.47289
Sterimol/B4: 5.24396	Sterimol/L: 14.196

Surface and Volume Properties
Accessible surface: 468.943	Positive charged surface: 312.228	Negative charged surface: 156.715	Volume: 241.5
Hydrophobic surface: 406.285	Hydrophilic surface: 62.658

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

MMs01299927
ENAMINE-ZINC03187608