MMsINC Database Search


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MMsINC code: MMs00901442

Type: Neutral
Formula: C₂₀H₂₀Cl₂N₂O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NCCc1ccc(Cl)cc1

InChI:

InChI=1/C20H20Cl2N2O2/c21-16-7-5-14(6-8-16)11-12-23-20(26)18-9-10-19(25)24(18)13-15-3-1-2-4-17(15)22/h1-8,18H,9-13H2,(H,23,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2829 kcal/mol

Physical Properties
Molecular Weight: 391.298 g/mol	logS: -5.12807	SlogP: 4.10967	Reactive groups: 0

Topological Properties
Globularity: 0.0520747	Sterimol/B1: 2.3955	Sterimol/B2: 2.96244	Sterimol/B3: 4.52833
Sterimol/B4: 7.62973	Sterimol/L: 19.8305

Surface and Volume Properties
Accessible surface: 645.209	Positive charged surface: 339.581	Negative charged surface: 305.629	Volume: 357.875
Hydrophobic surface: 584.141	Hydrophilic surface: 61.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.