MMsINC Database Search


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MMsINC code: MMs01062925

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNCc1c2c(n(C)c1C(O)=O)cccc2

InChI:

InChI=1/C19H19ClN2O2/c1-22-17-5-3-2-4-15(17)16(18(22)19(23)24)12-21-11-10-13-6-8-14(20)9-7-13/h2-9,21H,10-12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3508 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -3.99527	SlogP: 4.48777	Reactive groups: 0

Topological Properties
Globularity: 0.0292882	Sterimol/B1: 2.65102	Sterimol/B2: 3.57203	Sterimol/B3: 4.06391
Sterimol/B4: 7.57381	Sterimol/L: 17.9999

Surface and Volume Properties
Accessible surface: 606.38	Positive charged surface: 350.488	Negative charged surface: 251.421	Volume: 325.5
Hydrophobic surface: 504.435	Hydrophilic surface: 101.945

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.