MMsINC Database Search


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MMsINC code: MMs02331627

Type: Neutral
Formula: C₁₈H₂₅ClN₂O₃

SMILES:

ClCC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)Cc1ccccc1

InChI:

InChI=1/C18H25ClN2O3/c1-12(2)9-16(20-13(3)22)18(24)21-15(17(23)11-19)10-14-7-5-4-6-8-14/h4-8,12,15-16H,9-11H2,1-3H3,(H,20,22)(H,21,24)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5791 kcal/mol

Physical Properties
Molecular Weight: 352.862 g/mol	logS: -4.42846	SlogP: 2.07257	Reactive groups: 1

Topological Properties
Globularity: 0.160713	Sterimol/B1: 3.2552	Sterimol/B2: 3.71352	Sterimol/B3: 4.41279
Sterimol/B4: 9.79047	Sterimol/L: 13.0423

Surface and Volume Properties
Accessible surface: 606.221	Positive charged surface: 340.572	Negative charged surface: 265.649	Volume: 343.375
Hydrophobic surface: 415.003	Hydrophilic surface: 191.218

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.