MMsINC Database Search


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MMsINC code: MMs02323989

Type: Neutral
Formula: C₁₅H₁₈Cl₂N₂O₂

SMILES:

ClCCN(CCCl)c1cc2c([nH]cc2C(OCC)=O)cc1

InChI:

InChI=1/C15H18Cl2N2O2/c1-2-21-15(20)13-10-18-14-4-3-11(9-12(13)14)19(7-5-16)8-6-17/h3-4,9-10,18H,2,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.875 kcal/mol

Physical Properties
Molecular Weight: 329.227 g/mol	logS: -3.84169	SlogP: 3.6286	Reactive groups: 1

Topological Properties
Globularity: 0.047067	Sterimol/B1: 3.10363	Sterimol/B2: 3.53728	Sterimol/B3: 5.56829
Sterimol/B4: 6.24444	Sterimol/L: 17.0671

Surface and Volume Properties
Accessible surface: 580.751	Positive charged surface: 312.771	Negative charged surface: 262.004	Volume: 300.375
Hydrophobic surface: 321.021	Hydrophilic surface: 259.73

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

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Ions/Tautomers related molecules: no related molecules available.