MMsINC Database Search


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

MMsINC code: MMs01059008

Type: Neutral
Formula: C₂₁H₂₆N₄O₂

SMILES:

O(CCCNC(=O)Cc1ccc(-n2c3ncccc3nc2CC)cc1)CC

InChI:

InChI=1/C21H26N4O2/c1-3-19-24-18-7-5-12-23-21(18)25(19)17-10-8-16(9-11-17)15-20(26)22-13-6-14-27-4-2/h5,7-12H,3-4,6,13-15H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.306 kcal/mol

Physical Properties
Molecular Weight: 366.465 g/mol	logS: -4.57465	SlogP: 3.06814	Reactive groups: 0

Topological Properties
Globularity: 0.0245145	Sterimol/B1: 2.5616	Sterimol/B2: 3.2047	Sterimol/B3: 4.16574
Sterimol/B4: 9.06817	Sterimol/L: 21.9751

Surface and Volume Properties
Accessible surface: 714.006	Positive charged surface: 531.961	Negative charged surface: 182.045	Volume: 371.375
Hydrophobic surface: 583.643	Hydrophilic surface: 130.363

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.