MMsINC Database Search


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MMsINC code: MMs02666013

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂O

SMILES:

Clc1cccc(Cl)c1CC(=O)Nc1nccc(c1)C

InChI:

InChI=1/C14H12Cl2N2O/c1-9-5-6-17-13(7-9)18-14(19)8-10-11(15)3-2-4-12(10)16/h2-7H,8H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3307 kcal/mol

Physical Properties
Molecular Weight: 295.169 g/mol	logS: -4.41196	SlogP: 3.87799	Reactive groups: 0

Topological Properties
Globularity: 0.0712092	Sterimol/B1: 3.21625	Sterimol/B2: 4.66855	Sterimol/B3: 4.80517
Sterimol/B4: 4.90845	Sterimol/L: 15.4636

Surface and Volume Properties
Accessible surface: 502.969	Positive charged surface: 258.324	Negative charged surface: 244.646	Volume: 260.25
Hydrophobic surface: 455.32	Hydrophilic surface: 47.649

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

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Ions/Tautomers related molecules: no related molecules available.