MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02344133

Type: Neutral
Formula: C₁₉H₂₂Cl₂N₄O₂

SMILES:

ClCCNC(=O)Nc1ccc(cc1)Cc1ccc(NC(=O)NCCCl)cc1

InChI:

InChI=1/C19H22Cl2N4O2/c20-9-11-22-18(26)24-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)25-19(27)23-12-10-21/h1-8H,9-13H2,(H2,22,24,26)(H2,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8584 kcal/mol

Physical Properties
Molecular Weight: 409.317 g/mol	logS: -5.11844	SlogP: 3.99797	Reactive groups: 1

Topological Properties
Globularity: 0.0453875	Sterimol/B1: 3.40113	Sterimol/B2: 3.48582	Sterimol/B3: 4.93035
Sterimol/B4: 6.09184	Sterimol/L: 24.9884

Surface and Volume Properties
Accessible surface: 719.99	Positive charged surface: 416.916	Negative charged surface: 303.074	Volume: 373
Hydrophobic surface: 439.263	Hydrophilic surface: 280.727

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.