MMsINC Database Search


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MMsINC code: MMs01985696

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(NC(=O)CCCCCN2C(=O)c3c(cccc3)C2=O)cc(Cl)c1

InChI:

InChI=1/C20H18Cl2N2O3/c21-13-10-14(22)12-15(11-13)23-18(25)8-2-1-5-9-24-19(26)16-6-3-4-7-17(16)20(24)27/h3-4,6-7,10-12H,1-2,5,8-9H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6559 kcal/mol

Physical Properties
Molecular Weight: 405.281 g/mol	logS: -5.88697	SlogP: 4.7885	Reactive groups: 0

Topological Properties
Globularity: 0.037273	Sterimol/B1: 3.11169	Sterimol/B2: 4.50689	Sterimol/B3: 5.10181
Sterimol/B4: 5.25394	Sterimol/L: 21.6653

Surface and Volume Properties
Accessible surface: 683.591	Positive charged surface: 339.409	Negative charged surface: 344.181	Volume: 359.125
Hydrophobic surface: 565.098	Hydrophilic surface: 118.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.