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MMsINC code: MMs03057425

Type: Ionized
Formula: C₁₇H₂₀ClN₂+

SMILES:

Clc1cc(ccc1)C([NH+]1CCNCC1)c1ccccc1

InChI:

InChI=1/C17H19ClN2/c18-16-8-4-7-15(13-16)17(14-5-2-1-3-6-14)20-11-9-19-10-12-20/h1-8,13,17,19H,9-12H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9916 kcal/mol

Physical Properties
Molecular Weight: 287.814 g/mol	logS: -3.64991	SlogP: 2.013	Reactive groups: 0

Topological Properties
Globularity: 0.28348	Sterimol/B1: 2.40045	Sterimol/B2: 4.18387	Sterimol/B3: 4.58392
Sterimol/B4: 9.53845	Sterimol/L: 10.9052

Surface and Volume Properties
Accessible surface: 525.355	Positive charged surface: 328.556	Negative charged surface: 196.799	Volume: 292.875
Hydrophobic surface: 484.775	Hydrophilic surface: 40.58

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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Parent related molecule:

MMs03057424
PUBCHEM-ZINC03724280