MMsINC Database Search


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MMsINC code: MMs03148135

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)NNC(=O)CCc1ccccc1

InChI:

InChI=1/C19H20Cl2N2O3/c20-15-9-10-17(16(21)13-15)26-12-4-7-18(24)22-23-19(25)11-8-14-5-2-1-3-6-14/h1-3,5-6,9-10,13H,4,7-8,11-12H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7866 kcal/mol

Physical Properties
Molecular Weight: 395.286 g/mol	logS: -5.15588	SlogP: 3.93257	Reactive groups: 0

Topological Properties
Globularity: 0.0175611	Sterimol/B1: 3.61707	Sterimol/B2: 3.62006	Sterimol/B3: 4.38837
Sterimol/B4: 4.61664	Sterimol/L: 24.6735

Surface and Volume Properties
Accessible surface: 702.192	Positive charged surface: 361.753	Negative charged surface: 340.439	Volume: 358.5
Hydrophobic surface: 593.425	Hydrophilic surface: 108.767

Pharmacophoric Properties
Hydrogen bond donors: 2	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.