MMsINC Database Search


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MMsINC code: MMs00669207

Type: Neutral
Formula: C₁₉H₁₈Cl₂N₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)Nc2c(cccc2C)C)ccc1Cl

InChI:

InChI=1/C19H18Cl2N2O2/c1-11-4-3-5-12(2)18(11)22-19(25)13-8-17(24)23(10-13)14-6-7-15(20)16(21)9-14/h3-7,9,13H,8,10H2,1-2H3,(H,22,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5314 kcal/mol

Physical Properties
Molecular Weight: 377.271 g/mol	logS: -5.05417	SlogP: 4.60184	Reactive groups: 0

Topological Properties
Globularity: 0.0859912	Sterimol/B1: 2.27635	Sterimol/B2: 3.53631	Sterimol/B3: 5.04839
Sterimol/B4: 6.52197	Sterimol/L: 18.5162

Surface and Volume Properties
Accessible surface: 596.135	Positive charged surface: 288.236	Negative charged surface: 307.9	Volume: 338.25
Hydrophobic surface: 535.958	Hydrophilic surface: 60.177

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.