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MMsINC code: MMs00998814

Type: Neutral
Formula: C₁₅H₁₈ClN₂+

SMILES:

Clc1ccc(cc1)C[NH+](CCc1ncccc1)C

InChI:

InChI=1/C15H17ClN2/c1-18(11-9-15-4-2-3-10-17-15)12-13-5-7-14(16)8-6-13/h2-8,10H,9,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2243 kcal/mol

Physical Properties
Molecular Weight: 261.776 g/mol	logS: -2.69038	SlogP: 2.25877	Reactive groups: 0

Topological Properties
Globularity: 0.0810646	Sterimol/B1: 2.27162	Sterimol/B2: 2.54957	Sterimol/B3: 5.29439
Sterimol/B4: 5.4049	Sterimol/L: 17.5093

Surface and Volume Properties
Accessible surface: 524.415	Positive charged surface: 334.735	Negative charged surface: 189.68	Volume: 269
Hydrophobic surface: 487.891	Hydrophilic surface: 36.524

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00998815
CHEMDIV-ZINC06492356