MMsINC Database Search


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MMsINC code: MMs02403299

Type: Neutral
Formula: C₂₂H₂₇Cl₂NO₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)CCCC(OCCc1ccccc1)=O

InChI:

InChI=1/C22H27Cl2NO2/c23-14-16-25(17-15-24)21-11-9-20(10-12-21)7-4-8-22(26)27-18-13-19-5-2-1-3-6-19/h1-3,5-6,9-12H,4,7-8,13-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0505 kcal/mol

Physical Properties
Molecular Weight: 408.369 g/mol	logS: -5.51256	SlogP: 5.07914	Reactive groups: 1

Topological Properties
Globularity: 0.048908	Sterimol/B1: 3.59209	Sterimol/B2: 4.72136	Sterimol/B3: 5.23334
Sterimol/B4: 5.79767	Sterimol/L: 21.9837

Surface and Volume Properties
Accessible surface: 746.252	Positive charged surface: 415.417	Negative charged surface: 330.835	Volume: 400
Hydrophobic surface: 551.099	Hydrophilic surface: 195.153

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.