MMsINC Database Search


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

MMsINC code: MMs02439908

Type: Neutral
Formula: C₂₃H₂₁Cl₂N₃O

SMILES:

Clc1cc2nc3c(ccc(Cl)c3)c(Nc3cc(N(CC)CC)c(O)cc3)c2cc1

InChI:

InChI=1/C23H21Cl2N3O/c1-3-28(4-2)21-13-16(7-10-22(21)29)26-23-17-8-5-14(24)11-19(17)27-20-12-15(25)6-9-18(20)23/h5-13,29H,3-4H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.079 kcal/mol

Physical Properties
Molecular Weight: 426.347 g/mol	logS: -7.12888	SlogP: 6.9902	Reactive groups: 0

Topological Properties
Globularity: 0.0941019	Sterimol/B1: 2.57533	Sterimol/B2: 5.47557	Sterimol/B3: 5.58326
Sterimol/B4: 8.57829	Sterimol/L: 15.1049

Surface and Volume Properties
Accessible surface: 679.518	Positive charged surface: 350.415	Negative charged surface: 323.963	Volume: 392.5
Hydrophobic surface: 547.281	Hydrophilic surface: 132.237

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.