MMsINC Database Search


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MMsINC code: MMs00978989

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)=83.8944 kcal/mol

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

Topological Properties
Globularity: 0.18614	Sterimol/B1: 3.026	Sterimol/B2: 3.56705	Sterimol/B3: 4.27129
Sterimol/B4: 8.28328	Sterimol/L: 13.4999

Surface and Volume Properties
Accessible surface: 544.276	Positive charged surface: 256.118	Negative charged surface: 288.157	Volume: 309.25
Hydrophobic surface: 518.227	Hydrophilic surface: 26.049

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.