MMsINC Database Search


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MMsINC code: MMs02498475

Type: Neutral
Formula: C₁₉H₂₄ClNO₂

SMILES:

ClN1CCC2C3C(CCC2(C)C1=O)c1c(cc(OC)cc1)CC3

InChI:

InChI=1/C19H24ClNO2/c1-19-9-7-15-14-6-4-13(23-2)11-12(14)3-5-16(15)17(19)8-10-21(20)18(19)22/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16+,17+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.856 kcal/mol

Physical Properties
Molecular Weight: 333.859 g/mol	logS: -5.25542	SlogP: 4.14357	Reactive groups: 0

Topological Properties
Globularity: 0.0952628	Sterimol/B1: 2.68174	Sterimol/B2: 3.39215	Sterimol/B3: 4.73843
Sterimol/B4: 5.89847	Sterimol/L: 15.1839

Surface and Volume Properties
Accessible surface: 525.28	Positive charged surface: 347.873	Negative charged surface: 177.407	Volume: 316.125
Hydrophobic surface: 475.929	Hydrophilic surface: 49.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.