MMsINC Database Search


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MMsINC code: MMs02674550

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂O

SMILES:

Clc1c(NC(=O)Nc2c(cccc2CC)CC)cccc1Cl

InChI:

InChI=1/C17H18Cl2N2O/c1-3-11-7-5-8-12(4-2)16(11)21-17(22)20-14-10-6-9-13(18)15(14)19/h5-10H,3-4H2,1-2H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8741 kcal/mol

Physical Properties
Molecular Weight: 337.25 g/mol	logS: -6.07201	SlogP: 5.76214	Reactive groups: 0

Topological Properties
Globularity: 0.0959054	Sterimol/B1: 2.51163	Sterimol/B2: 2.95099	Sterimol/B3: 3.8697
Sterimol/B4: 9.0968	Sterimol/L: 15.2797

Surface and Volume Properties
Accessible surface: 568.769	Positive charged surface: 283.664	Negative charged surface: 285.105	Volume: 309.75
Hydrophobic surface: 490.715	Hydrophilic surface: 78.054

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.