MMsINC Database Search


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

MMsINC code: MMs01154238

Type: Neutral
Formula: C₂₁H₂₂Cl₂N₄O

SMILES:

Clc1cc(-n2nc(cc2NC(=O)CNCC(C)C)-c2ccccc2)ccc1Cl

InChI:

InChI=1/C21H22Cl2N4O/c1-14(2)12-24-13-21(28)25-20-11-19(15-6-4-3-5-7-15)26-27(20)16-8-9-17(22)18(23)10-16/h3-11,14,24H,12-13H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.822 kcal/mol

Physical Properties
Molecular Weight: 417.34 g/mol	logS: -6.41359	SlogP: 5.0302	Reactive groups: 0

Topological Properties
Globularity: 0.0255481	Sterimol/B1: 2.34542	Sterimol/B2: 4.52848	Sterimol/B3: 5.21775
Sterimol/B4: 10.932	Sterimol/L: 17.9011

Surface and Volume Properties
Accessible surface: 711.015	Positive charged surface: 363.262	Negative charged surface: 347.753	Volume: 387
Hydrophobic surface: 613.45	Hydrophilic surface: 97.565

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01154239
COMGENEX-ZINC04711309