MMsINC Database Search


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

MMsINC code: MMs03634051

Type: Neutral
Formula: C₂₁H₁₆Cl₂N₂O

SMILES:

Clc1cc(cc(Cl)c1)C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C21H16Cl2N2O/c1-2-25-19-6-4-3-5-17(19)18-12-16(7-8-20(18)25)24-21(26)13-9-14(22)11-15(23)10-13/h3-12H,2H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9915 kcal/mol

Physical Properties
Molecular Weight: 383.278 g/mol	logS: -7.18125	SlogP: 6.6399	Reactive groups: 0

Topological Properties
Globularity: 0.0211842	Sterimol/B1: 2.29375	Sterimol/B2: 2.77201	Sterimol/B3: 3.55123
Sterimol/B4: 8.20102	Sterimol/L: 16.8141

Surface and Volume Properties
Accessible surface: 625.364	Positive charged surface: 273.758	Negative charged surface: 340.072	Volume: 347.75
Hydrophobic surface: 566.522	Hydrophilic surface: 58.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.