MMsINC Database Search


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

MMsINC code: MMs01964159

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)CC(C)C)Cn1ccnc1)c1cc(ccc1)C

InChI:

InChI=1/C23H25N5O/c1-16(2)13-28-21-8-7-19(25-23(29)18-6-4-5-17(3)11-18)12-20(21)26-22(28)14-27-10-9-24-15-27/h4-12,15-16H,13-14H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2422 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -4.9712	SlogP: 5.03062	Reactive groups: 0

Topological Properties
Globularity: 0.0390461	Sterimol/B1: 3.67793	Sterimol/B2: 4.05304	Sterimol/B3: 4.42453
Sterimol/B4: 6.90064	Sterimol/L: 18.3624

Surface and Volume Properties
Accessible surface: 682.677	Positive charged surface: 438.179	Negative charged surface: 244.498	Volume: 388.25
Hydrophobic surface: 545.844	Hydrophilic surface: 136.833

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.