MMsINC Database Search


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MMsINC code: MMs02860942

Type: Neutral
Formula: C₁₆H₁₉ClN₂

SMILES:

Clc1ccc(cc1)C(N(CC)c1ncccc1)CC

InChI:

InChI=1/C16H19ClN2/c1-3-15(13-8-10-14(17)11-9-13)19(4-2)16-7-5-6-12-18-16/h5-12,15H,3-4H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7482 kcal/mol

Physical Properties
Molecular Weight: 274.795 g/mol	logS: -3.72379	SlogP: 4.8081	Reactive groups: 0

Topological Properties
Globularity: 0.53081	Sterimol/B1: 2.40745	Sterimol/B2: 2.53536	Sterimol/B3: 7.00385
Sterimol/B4: 7.43681	Sterimol/L: 12.5703

Surface and Volume Properties
Accessible surface: 497.819	Positive charged surface: 298.238	Negative charged surface: 199.582	Volume: 276
Hydrophobic surface: 449.743	Hydrophilic surface: 48.076

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