MMsINC Database Search


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MMsINC code: MMs00846612

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃

SMILES:

Clc1ccccc1CNC(=O)c1c(C)c(n(C)c1C)C(OCC)=O

InChI:

InChI=1/C18H21ClN2O3/c1-5-24-18(23)16-11(2)15(12(3)21(16)4)17(22)20-10-13-8-6-7-9-14(13)19/h6-9H,5,10H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6648 kcal/mol

Physical Properties
Molecular Weight: 348.83 g/mol	logS: -3.70615	SlogP: 4.02764	Reactive groups: 0

Topological Properties
Globularity: 0.0903217	Sterimol/B1: 2.96007	Sterimol/B2: 3.89861	Sterimol/B3: 5.34785
Sterimol/B4: 5.82026	Sterimol/L: 17.6348

Surface and Volume Properties
Accessible surface: 609.238	Positive charged surface: 365.306	Negative charged surface: 243.932	Volume: 335.5
Hydrophobic surface: 504.149	Hydrophilic surface: 105.089

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