MMsINC Database Search


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MMsINC code: MMs02148593

Type: Neutral
Formula: C₂₁H₁₈Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)N1c2c(CCC1)cccc2C

InChI:

InChI=1/C21H18Cl2N2O2/c1-12-6-3-7-14-8-5-11-25(20(12)14)21(26)17-13(2)27-24-19(17)18-15(22)9-4-10-16(18)23/h3-4,6-7,9-10H,5,8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.485 kcal/mol

Physical Properties
Molecular Weight: 401.293 g/mol	logS: -6.61849	SlogP: 5.85821	Reactive groups: 0

Topological Properties
Globularity: 0.232102	Sterimol/B1: 3.30839	Sterimol/B2: 4.06597	Sterimol/B3: 5.79812
Sterimol/B4: 6.88468	Sterimol/L: 14.121

Surface and Volume Properties
Accessible surface: 575.695	Positive charged surface: 279.137	Negative charged surface: 296.559	Volume: 355
Hydrophobic surface: 552.151	Hydrophilic surface: 23.544

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

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Ions/Tautomers related molecules: no related molecules available.