MMsINC Database Search


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MMsINC code: MMs00728755

Type: Neutral
Formula: C₁₉H₂₁Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H21Cl2N3O2/c20-15-6-7-17(16(21)14-15)26-13-3-5-19(25)24-11-9-23(10-12-24)18-4-1-2-8-22-18/h1-2,4,6-8,14H,3,5,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.853 kcal/mol

Physical Properties
Molecular Weight: 394.302 g/mol	logS: -3.97782	SlogP: 3.8962	Reactive groups: 0

Topological Properties
Globularity: 0.0330935	Sterimol/B1: 2.43727	Sterimol/B2: 3.65662	Sterimol/B3: 3.95074
Sterimol/B4: 6.64694	Sterimol/L: 21.2752

Surface and Volume Properties
Accessible surface: 665.175	Positive charged surface: 397.831	Negative charged surface: 267.343	Volume: 358.625
Hydrophobic surface: 612.193	Hydrophilic surface: 52.982

Pharmacophoric Properties
Hydrogen bond donors: 0	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.