MMsINC Database Search


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MMsINC code: MMs00852489

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O

SMILES:

Clc1ccc(Cl)cc1C(=O)NCCn1c2c(cc1C)cccc2

InChI:

InChI=1/C18H16Cl2N2O/c1-12-10-13-4-2-3-5-17(13)22(12)9-8-21-18(23)15-11-14(19)6-7-16(15)20/h2-7,10-11H,8-9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6302 kcal/mol

Physical Properties
Molecular Weight: 347.245 g/mol	logS: -5.29123	SlogP: 4.95292	Reactive groups: 0

Topological Properties
Globularity: 0.0742815	Sterimol/B1: 2.24275	Sterimol/B2: 4.99307	Sterimol/B3: 5.15501
Sterimol/B4: 8.31812	Sterimol/L: 16.849

Surface and Volume Properties
Accessible surface: 585.459	Positive charged surface: 268.038	Negative charged surface: 311.857	Volume: 317
Hydrophobic surface: 547.607	Hydrophilic surface: 37.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.