MMsINC Database Search


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

MMsINC code: MMs03310397

Type: Neutral
Formula: C₂₄H₂₀ClN₃

SMILES:

Clc1cc2nccc(NN=C(Cc3ccccc3)Cc3ccccc3)c2cc1

InChI:

InChI=1/C24H20ClN3/c25-20-11-12-22-23(13-14-26-24(22)17-20)28-27-21(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14,17H,15-16H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.446 kcal/mol

Physical Properties
Molecular Weight: 385.898 g/mol	logS: -6.51938	SlogP: 6.14144	Reactive groups: 0

Topological Properties
Globularity: 0.104442	Sterimol/B1: 2.81138	Sterimol/B2: 3.38039	Sterimol/B3: 5.31147
Sterimol/B4: 9.28072	Sterimol/L: 17.1493

Surface and Volume Properties
Accessible surface: 649.133	Positive charged surface: 339.469	Negative charged surface: 304.855	Volume: 378.375
Hydrophobic surface: 620.435	Hydrophilic surface: 28.698

Pharmacophoric Properties
Hydrogen bond donors: 1	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.