MMsINC Database Search


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

MMsINC code: MMs01935247

Type: Neutral
Formula: C₂₂H₂₁ClN₄O

SMILES:

Clc1ccccc1C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CCCC

InChI:

InChI=1/C22H21ClN4O/c1-3-4-11-27-21-17(13-15-10-9-14(2)12-19(15)24-21)20(26-27)25-22(28)16-7-5-6-8-18(16)23/h5-10,12-13H,3-4,11H2,1-2H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9932 kcal/mol

Physical Properties
Molecular Weight: 392.89 g/mol	logS: -7.92087	SlogP: 5.86512	Reactive groups: 0

Topological Properties
Globularity: 0.0286766	Sterimol/B1: 2.11262	Sterimol/B2: 2.41982	Sterimol/B3: 4.36268
Sterimol/B4: 12.0218	Sterimol/L: 17.8469

Surface and Volume Properties
Accessible surface: 680.418	Positive charged surface: 396.532	Negative charged surface: 274.05	Volume: 373.625
Hydrophobic surface: 597.953	Hydrophilic surface: 82.465

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.