MMsINC Database Search


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MMsINC code: MMs00824227

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1cc(C)c(OCC(=O)NCCCc2ccccc2)cc1

InChI:

InChI=1/C18H20ClNO2/c1-14-12-16(19)9-10-17(14)22-13-18(21)20-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5611 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -4.53373	SlogP: 3.77619	Reactive groups: 0

Topological Properties
Globularity: 0.0289051	Sterimol/B1: 1.969	Sterimol/B2: 3.61648	Sterimol/B3: 3.61916
Sterimol/B4: 6.84046	Sterimol/L: 20.3876

Surface and Volume Properties
Accessible surface: 612.066	Positive charged surface: 351.434	Negative charged surface: 260.632	Volume: 313.625
Hydrophobic surface: 558.885	Hydrophilic surface: 53.181

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.