MMsINC Database Search


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

MMsINC code: MMs02610212

Type: Neutral
Formula: C₂₃H₂₁N₅O

SMILES:

O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCc2ccncc2)c1)C

InChI:

InChI=1/C23H21N5O/c1-16-27-22(12-23(28-16)26-13-17-7-9-24-10-8-17)20-11-19(14-25-15-20)18-3-5-21(29-2)6-4-18/h3-12,14-15H,13H2,1-2H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1445 kcal/mol

Physical Properties
Molecular Weight: 383.455 g/mol	logS: -4.51131	SlogP: 4.79612	Reactive groups: 0

Topological Properties
Globularity: 0.0194128	Sterimol/B1: 2.09609	Sterimol/B2: 3.61966	Sterimol/B3: 3.62609
Sterimol/B4: 9.06927	Sterimol/L: 22.001

Surface and Volume Properties
Accessible surface: 692.422	Positive charged surface: 478.183	Negative charged surface: 198.026	Volume: 377.125
Hydrophobic surface: 582.862	Hydrophilic surface: 109.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.