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MMsINC code: MMs02326599

Type: Neutral
Formula: C₁₅H₁₈Cl₂N₂O₂

SMILES:

ClCCN(CCCl)c1cc2c([nH]cc2CCC(O)=O)cc1

InChI:

InChI=1/C15H18Cl2N2O2/c16-5-7-19(8-6-17)12-2-3-14-13(9-12)11(10-18-14)1-4-15(20)21/h2-3,9-10,18H,1,4-8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8761 kcal/mol

Physical Properties
Molecular Weight: 329.227 g/mol	logS: -3.04554	SlogP: 3.46907	Reactive groups: 1

Topological Properties
Globularity: 0.11485	Sterimol/B1: 3.68747	Sterimol/B2: 3.70835	Sterimol/B3: 3.84583
Sterimol/B4: 7.97978	Sterimol/L: 14.6988

Surface and Volume Properties
Accessible surface: 565.576	Positive charged surface: 294.767	Negative charged surface: 266.087	Volume: 297.875
Hydrophobic surface: 266.339	Hydrophilic surface: 299.237

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02326600
NCID-ZINC01695696