MMsINC Database Search


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MMsINC code: MMs00978988

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O

SMILES:

Clc1cc(ccc1)C1N2C(CCC2)C(=O)N1c1ccc(Cl)cc1

InChI:

InChI=1/C18H16Cl2N2O/c19-13-6-8-15(9-7-13)22-17(12-3-1-4-14(20)11-12)21-10-2-5-16(21)18(22)23/h1,3-4,6-9,11,16-17H,2,5,10H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7516 kcal/mol

Physical Properties
Molecular Weight: 347.245 g/mol	logS: -5.1973	SlogP: 4.5987	Reactive groups: 0

Topological Properties
Globularity: 0.201831	Sterimol/B1: 2.41691	Sterimol/B2: 3.23207	Sterimol/B3: 5.69147
Sterimol/B4: 8.74077	Sterimol/L: 13.6901

Surface and Volume Properties
Accessible surface: 534.236	Positive charged surface: 262.357	Negative charged surface: 271.879	Volume: 306.75
Hydrophobic surface: 496.854	Hydrophilic surface: 37.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.