MMsINC Database Search


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MMsINC code: MMs01479430

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂

SMILES:

Clc1ccccc1CN1C(=O)C2(NC1=O)CCCCC2

InChI:

InChI=1/C15H17ClN2O2/c16-12-7-3-2-6-11(12)10-18-13(19)15(17-14(18)20)8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.661 kcal/mol

Physical Properties
Molecular Weight: 292.766 g/mol	logS: -4.00782	SlogP: 3.3611	Reactive groups: 0

Topological Properties
Globularity: 0.139097	Sterimol/B1: 2.38692	Sterimol/B2: 3.94229	Sterimol/B3: 4.06468
Sterimol/B4: 5.79139	Sterimol/L: 13.6157

Surface and Volume Properties
Accessible surface: 475.487	Positive charged surface: 290.192	Negative charged surface: 185.295	Volume: 266.625
Hydrophobic surface: 401.273	Hydrophilic surface: 74.214

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.