MMsINC Database Search


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MMsINC code: MMs00984075

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2c(C)c(n(CC)c2C)C(OCC)=O)ccc1

InChI:

InChI=1/C18H21ClN2O3/c1-5-21-12(4)15(11(3)16(21)18(23)24-6-2)17(22)20-14-9-7-8-13(19)10-14/h7-10H,5-6H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4171 kcal/mol

Physical Properties
Molecular Weight: 348.83 g/mol	logS: -4.08932	SlogP: 4.47364	Reactive groups: 0

Topological Properties
Globularity: 0.0551609	Sterimol/B1: 2.21725	Sterimol/B2: 2.60081	Sterimol/B3: 5.33338
Sterimol/B4: 6.69072	Sterimol/L: 18.3625

Surface and Volume Properties
Accessible surface: 607.12	Positive charged surface: 349.13	Negative charged surface: 257.989	Volume: 331.375
Hydrophobic surface: 498.252	Hydrophilic surface: 108.868

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.