MMsINC Database Search


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MMsINC code: MMs02647308

Type: Neutral
Formula: C₁₉H₂₅ClN₂O₂

SMILES:

ClCC(=O)N(C(C(=O)NC1CCCC1)c1ccc(cc1)C)C1CC1

InChI:

InChI=1/C19H25ClN2O2/c1-13-6-8-14(9-7-13)18(19(24)21-15-4-2-3-5-15)22(16-10-11-16)17(23)12-20/h6-9,15-16,18H,2-5,10-12H2,1H3,(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.39 kcal/mol

Physical Properties
Molecular Weight: 348.874 g/mol	logS: -4.34509	SlogP: 3.42022	Reactive groups: 1

Topological Properties
Globularity: 0.250575	Sterimol/B1: 2.0582	Sterimol/B2: 4.30629	Sterimol/B3: 5.3799
Sterimol/B4: 10.4385	Sterimol/L: 13.2245

Surface and Volume Properties
Accessible surface: 608.253	Positive charged surface: 372.693	Negative charged surface: 235.56	Volume: 341.125
Hydrophobic surface: 462.04	Hydrophilic surface: 146.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.