MMsINC Database Search


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MMsINC code: MMs02706742

Type: Neutral
Formula: C₁₇H₁₉ClN₂

SMILES:

Clc1ccc(cc1)CNc1ccc(N2CCCC2)cc1

InChI:

InChI=1/C17H19ClN2/c18-15-5-3-14(4-6-15)13-19-16-7-9-17(10-8-16)20-11-1-2-12-20/h3-10,19H,1-2,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.801 kcal/mol

Physical Properties
Molecular Weight: 286.806 g/mol	logS: -4.16332	SlogP: 4.8187	Reactive groups: 0

Topological Properties
Globularity: 0.0518892	Sterimol/B1: 2.45613	Sterimol/B2: 3.11134	Sterimol/B3: 4.27575
Sterimol/B4: 4.94514	Sterimol/L: 18.3182

Surface and Volume Properties
Accessible surface: 548.235	Positive charged surface: 326.773	Negative charged surface: 221.462	Volume: 286
Hydrophobic surface: 514.907	Hydrophilic surface: 33.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
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: no related molecules available.