MMsINC Database Search


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MMsINC code: MMs00795988

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₃

SMILES:

Clc1ccc(cc1)\C=C(/NC(=O)c1ccc(OC)cc1)\C(=O)N(CC)CC

InChI:

InChI=1/C21H23ClN2O3/c1-4-24(5-2)21(26)19(14-15-6-10-17(22)11-7-15)23-20(25)16-8-12-18(27-3)13-9-16/h6-14H,4-5H2,1-3H3,(H,23,25)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.732 kcal/mol

Physical Properties
Molecular Weight: 386.879 g/mol	logS: -5.37595	SlogP: 3.9879	Reactive groups: 0

Topological Properties
Globularity: 0.0816169	Sterimol/B1: 2.39379	Sterimol/B2: 4.17265	Sterimol/B3: 5.60104
Sterimol/B4: 5.97313	Sterimol/L: 19.5842

Surface and Volume Properties
Accessible surface: 633.388	Positive charged surface: 371.507	Negative charged surface: 261.881	Volume: 370.375
Hydrophobic surface: 545.522	Hydrophilic surface: 87.866

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.