MMsINC Database Search


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

MMsINC code: MMs01024544

Type: Neutral
Formula: C₂₂H₂₅N₅O

SMILES:

O(C)c1ccc(N2CCN(CC2)c2ncnc(Nc3ccc(cc3)C)c2)cc1

InChI:

InChI=1/C22H25N5O/c1-17-3-5-18(6-4-17)25-21-15-22(24-16-23-21)27-13-11-26(12-14-27)19-7-9-20(28-2)10-8-19/h3-10,15-16H,11-14H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.575 kcal/mol

Physical Properties
Molecular Weight: 375.476 g/mol	logS: -4.85288	SlogP: 3.86382	Reactive groups: 0

Topological Properties
Globularity: 0.0242321	Sterimol/B1: 3.08705	Sterimol/B2: 3.78718	Sterimol/B3: 3.80249
Sterimol/B4: 4.44173	Sterimol/L: 23.478

Surface and Volume Properties
Accessible surface: 669.796	Positive charged surface: 492.006	Negative charged surface: 177.79	Volume: 376.5
Hydrophobic surface: 568.396	Hydrophilic surface: 101.4

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.