MMsINC Database Search


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MMsINC code: MMs02353482

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₄O₂

SMILES:

ClCCNC(=O)Nc1ccc(cc1)-c1ccc(NC(=O)NCCCl)cc1

InChI:

InChI=1/C18H20Cl2N4O2/c19-9-11-21-17(25)23-15-5-1-13(2-6-15)14-3-7-16(8-4-14)24-18(26)22-12-10-20/h1-8H,9-12H2,(H2,21,23,25)(H2,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3194 kcal/mol

Physical Properties
Molecular Weight: 395.29 g/mol	logS: -5.42844	SlogP: 4.0742	Reactive groups: 1

Topological Properties
Globularity: 0.0165419	Sterimol/B1: 2.16584	Sterimol/B2: 3.28396	Sterimol/B3: 4.25657
Sterimol/B4: 5.12582	Sterimol/L: 25.0037

Surface and Volume Properties
Accessible surface: 685.243	Positive charged surface: 371.556	Negative charged surface: 304.468	Volume: 355.75
Hydrophobic surface: 406.074	Hydrophilic surface: 279.169

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

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Ions/Tautomers related molecules: no related molecules available.