MMsINC Database Search


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MMsINC code: MMs01046830

Type: Neutral
Formula: C₁₄H₁₉ClN₂O₂

SMILES:

Clc1cc2N(CC(Oc2cc1)CC)C(=O)NCCC

InChI:

InChI=1/C14H19ClN2O2/c1-3-7-16-14(18)17-9-11(4-2)19-13-6-5-10(15)8-12(13)17/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9501 kcal/mol

Physical Properties
Molecular Weight: 282.771 g/mol	logS: -3.31367	SlogP: 3.437	Reactive groups: 0

Topological Properties
Globularity: 0.0400179	Sterimol/B1: 2.79206	Sterimol/B2: 3.56854	Sterimol/B3: 5.65361
Sterimol/B4: 7.5131	Sterimol/L: 14.1751

Surface and Volume Properties
Accessible surface: 529.72	Positive charged surface: 336.048	Negative charged surface: 193.672	Volume: 269.625
Hydrophobic surface: 447.793	Hydrophilic surface: 81.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.