MMsINC Database Search


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

MMsINC code: MMs01839739

Type: Neutral
Formula: C₂₁H₂₀ClN₅O

SMILES:

Clc1cc(-n2c3nc4c(nc3c(C(=O)NC(CC)C)c2N)cccc4)ccc1

InChI:

InChI=1/C21H20ClN5O/c1-3-12(2)24-21(28)17-18-20(26-16-10-5-4-9-15(16)25-18)27(19(17)23)14-8-6-7-13(22)11-14/h4-12H,3,23H2,1-2H3,(H,24,28)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.186 kcal/mol

Physical Properties
Molecular Weight: 393.878 g/mol	logS: -6.13902	SlogP: 4.3376	Reactive groups: 0

Topological Properties
Globularity: 0.0715769	Sterimol/B1: 2.8048	Sterimol/B2: 4.87709	Sterimol/B3: 6.60859
Sterimol/B4: 6.69206	Sterimol/L: 16.057

Surface and Volume Properties
Accessible surface: 658.478	Positive charged surface: 363.94	Negative charged surface: 294.538	Volume: 367
Hydrophobic surface: 510.112	Hydrophilic surface: 148.366

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.