MMsINC Database Search


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

MMsINC code: MMs02756257

Type: Neutral
Formula: C₂₂H₂₂ClN₅O

SMILES:

Clc1cc2c(nc(nc2N2CCN(CC2)C(=O)c2cccnc2)C2CCC2)cc1

InChI:

InChI=1/C22H22ClN5O/c23-17-6-7-19-18(13-17)21(26-20(25-19)15-3-1-4-15)27-9-11-28(12-10-27)22(29)16-5-2-8-24-14-16/h2,5-8,13-15H,1,3-4,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.998 kcal/mol

Physical Properties
Molecular Weight: 407.905 g/mol	logS: -4.64157	SlogP: 3.9081	Reactive groups: 0

Topological Properties
Globularity: 0.105402	Sterimol/B1: 3.2938	Sterimol/B2: 3.98563	Sterimol/B3: 5.53639
Sterimol/B4: 9.77085	Sterimol/L: 16.1982

Surface and Volume Properties
Accessible surface: 675.842	Positive charged surface: 313.562	Negative charged surface: 191.389	Volume: 378.375
Hydrophobic surface: 600.618	Hydrophilic surface: 75.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.