MMsINC Database Search


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

MMsINC code: MMs01125242

Type: Neutral
Formula: C₂₁H₂₅N₅O₃

SMILES:

O=C(N)C1CCN(CC1)C(=O)CCN(C(=O)c1nccnc1)Cc1ccccc1

InChI:

InChI=1/C21H25N5O3/c22-20(28)17-6-11-25(12-7-17)19(27)8-13-26(15-16-4-2-1-3-5-16)21(29)18-14-23-9-10-24-18/h1-5,9-10,14,17H,6-8,11-13,15H2,(H2,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.845 kcal/mol

Physical Properties
Molecular Weight: 395.463 g/mol	logS: -1.36548	SlogP: 1.4994	Reactive groups: 0

Topological Properties
Globularity: 0.0867587	Sterimol/B1: 3.04936	Sterimol/B2: 3.26819	Sterimol/B3: 4.53621
Sterimol/B4: 7.51055	Sterimol/L: 18.3489

Surface and Volume Properties
Accessible surface: 644.67	Positive charged surface: 464.479	Negative charged surface: 180.192	Volume: 377.875
Hydrophobic surface: 472.228	Hydrophilic surface: 172.442

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.