MMsINC Database Search


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MMsINC code: MMs01133054

Type: Neutral
Formula: C₁₉H₂₁Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cc(C(=O)NCCC)c(N(C)C)cc1

InChI:

InChI=1/C19H21Cl2N3O2/c1-4-9-22-18(25)15-11-13(6-8-17(15)24(2)3)23-19(26)14-7-5-12(20)10-16(14)21/h5-8,10-11H,4,9H2,1-3H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.642 kcal/mol

Physical Properties
Molecular Weight: 394.302 g/mol	logS: -5.42597	SlogP: 4.4515	Reactive groups: 0

Topological Properties
Globularity: 0.0418449	Sterimol/B1: 2.55896	Sterimol/B2: 3.29233	Sterimol/B3: 3.8444
Sterimol/B4: 10.2073	Sterimol/L: 17.5692

Surface and Volume Properties
Accessible surface: 666.772	Positive charged surface: 398.899	Negative charged surface: 267.874	Volume: 360.75
Hydrophobic surface: 586.948	Hydrophilic surface: 79.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.