MMsINC Database Search


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MMsINC code: MMs02403285

Type: Neutral
Formula: C₂₀H₃₁Cl₂NO₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)CCCC(OCCCCCC)=O

InChI:

InChI=1/C20H31Cl2NO2/c1-2-3-4-5-17-25-20(24)8-6-7-18-9-11-19(12-10-18)23(15-13-21)16-14-22/h9-12H,2-8,13-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1018 kcal/mol

Physical Properties
Molecular Weight: 388.379 g/mol	logS: -5.75783	SlogP: 5.41677	Reactive groups: 1

Topological Properties
Globularity: 0.0312179	Sterimol/B1: 4.07129	Sterimol/B2: 4.36001	Sterimol/B3: 4.5568
Sterimol/B4: 5.80735	Sterimol/L: 23.8174

Surface and Volume Properties
Accessible surface: 744.351	Positive charged surface: 465.739	Negative charged surface: 278.612	Volume: 391.625
Hydrophobic surface: 529.476	Hydrophilic surface: 214.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.