MMsINC Database Search


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MMsINC code: MMs01514704

Type: Neutral
Formula: C₁₆H₁₈Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1CN1C(=O)C(NC1=O)C1CCCCC1

InChI:

InChI=1/C16H18Cl2N2O2/c17-12-7-4-8-13(18)11(12)9-20-15(21)14(19-16(20)22)10-5-2-1-3-6-10/h4,7-8,10,14H,1-3,5-6,9H2,(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8276 kcal/mol

Physical Properties
Molecular Weight: 341.238 g/mol	logS: -5.44534	SlogP: 4.2605	Reactive groups: 0

Topological Properties
Globularity: 0.100121	Sterimol/B1: 3.04656	Sterimol/B2: 4.12807	Sterimol/B3: 4.46624
Sterimol/B4: 5.23248	Sterimol/L: 15.4944

Surface and Volume Properties
Accessible surface: 523.576	Positive charged surface: 303.561	Negative charged surface: 220.015	Volume: 295.875
Hydrophobic surface: 450.563	Hydrophilic surface: 73.013

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.