MMsINC Database Search


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MMsINC code: MMs01315641

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)\C(=C\c1ccc(OCCC(C)C)cc1)\C#N

InChI:

InChI=1/C22H23ClN2O2/c1-16(2)11-12-27-21-9-5-17(6-10-21)13-19(14-24)22(26)25-15-18-3-7-20(23)8-4-18/h3-10,13,16H,11-12,15H2,1-2H3,(H,25,26)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3604 kcal/mol

Physical Properties
Molecular Weight: 382.891 g/mol	logS: -6.53578	SlogP: 5.25468	Reactive groups: 0

Topological Properties
Globularity: 0.0291525	Sterimol/B1: 2.35548	Sterimol/B2: 4.06257	Sterimol/B3: 5.10928
Sterimol/B4: 7.58353	Sterimol/L: 21.307

Surface and Volume Properties
Accessible surface: 706.575	Positive charged surface: 389.074	Negative charged surface: 317.501	Volume: 375.875
Hydrophobic surface: 561.119	Hydrophilic surface: 145.456

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.