MMsINC Database Search


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MMsINC code: MMs00715199

Type: Neutral
Formula: C₂₁H₂₄Cl₂N₂O₂

SMILES:

Clc1cc(ccc1)CCNC(=O)CCCC(=O)NCCc1cc(Cl)ccc1

InChI:

InChI=1/C21H24Cl2N2O2/c22-18-6-1-4-16(14-18)10-12-24-20(26)8-3-9-21(27)25-13-11-17-5-2-7-19(23)15-17/h1-2,4-7,14-15H,3,8-13H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5457 kcal/mol

Physical Properties
Molecular Weight: 407.341 g/mol	logS: -5.02861	SlogP: 4.18124	Reactive groups: 0

Topological Properties
Globularity: 0.0298593	Sterimol/B1: 2.55228	Sterimol/B2: 3.43726	Sterimol/B3: 4.44868
Sterimol/B4: 5.93762	Sterimol/L: 24.009

Surface and Volume Properties
Accessible surface: 740.36	Positive charged surface: 407.567	Negative charged surface: 332.794	Volume: 385.375
Hydrophobic surface: 643.335	Hydrophilic surface: 97.025

Pharmacophoric Properties
Hydrogen bond donors: 2	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.