MMsINC Database Search


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

MMsINC code: MMs03109529

Type: Neutral
Formula: C₂₀H₁₆ClN₃O

SMILES:

Clc1ccccc1-c1cc2c(ncnc2N(Cc2occc2)C)cc1

InChI:

InChI=1/C20H16ClN3O/c1-24(12-15-5-4-10-25-15)20-17-11-14(8-9-19(17)22-13-23-20)16-6-2-3-7-18(16)21/h2-11,13H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.915 kcal/mol

Physical Properties
Molecular Weight: 349.821 g/mol	logS: -7.05323	SlogP: 5.446	Reactive groups: 0

Topological Properties
Globularity: 0.087392	Sterimol/B1: 2.20803	Sterimol/B2: 5.47718	Sterimol/B3: 5.75283
Sterimol/B4: 6.52885	Sterimol/L: 14.3361

Surface and Volume Properties
Accessible surface: 569.769	Positive charged surface: 327.226	Negative charged surface: 235.447	Volume: 329.125
Hydrophobic surface: 497.998	Hydrophilic surface: 71.771

Pharmacophoric Properties
Hydrogen bond donors: 0	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.