MMsINC Database Search


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

MMsINC code: MMs01922613

Type: Neutral
Formula: C₂₁H₁₉ClN₄O

SMILES:

Clc1ccccc1C(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC

InChI:

InChI=1/C21H19ClN4O/c1-3-10-26-20-16(12-14-11-13(2)8-9-18(14)23-20)19(25-26)24-21(27)15-6-4-5-7-17(15)22/h4-9,11-12H,3,10H2,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7511 kcal/mol

Physical Properties
Molecular Weight: 378.863 g/mol	logS: -7.40565	SlogP: 5.47502	Reactive groups: 0

Topological Properties
Globularity: 0.0177519	Sterimol/B1: 2.03824	Sterimol/B2: 2.45866	Sterimol/B3: 3.23349
Sterimol/B4: 12.0208	Sterimol/L: 17.1023

Surface and Volume Properties
Accessible surface: 648.282	Positive charged surface: 370.441	Negative charged surface: 268.294	Volume: 355.25
Hydrophobic surface: 567.352	Hydrophilic surface: 80.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.