MMsINC Database Search


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

MMsINC code: MMs01429388

Type: Neutral
Formula: C₂₃H₂₁N₅O

SMILES:

O1CCN(CC1)c1ccc(Nc2nc(nc3c2cccc3)-c2cccnc2)cc1

InChI:

InChI=1/C23H21N5O/c1-2-6-21-20(5-1)23(27-22(26-21)17-4-3-11-24-16-17)25-18-7-9-19(10-8-18)28-12-14-29-15-13-28/h1-11,16H,12-15H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.486 kcal/mol

Physical Properties
Molecular Weight: 383.455 g/mol	logS: -5.71241	SlogP: 4.272	Reactive groups: 0

Topological Properties
Globularity: 0.0213828	Sterimol/B1: 2.53276	Sterimol/B2: 2.69151	Sterimol/B3: 3.36219
Sterimol/B4: 10.9466	Sterimol/L: 17.3335

Surface and Volume Properties
Accessible surface: 637.182	Positive charged surface: 434.987	Negative charged surface: 191.38	Volume: 371.25
Hydrophobic surface: 554.466	Hydrophilic surface: 82.716

Pharmacophoric Properties
Hydrogen bond donors: 1	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.