MMsINC Database Search


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

MMsINC code: MMs00401953

Type: Neutral
Formula: C₁₇H₂₅N₅O

SMILES:

O=C(NC1CCCCC1)NCCn1c2ncccc2nc1CC

InChI:

InChI=1/C17H25N5O/c1-2-15-21-14-9-6-10-18-16(14)22(15)12-11-19-17(23)20-13-7-4-3-5-8-13/h6,9-10,13H,2-5,7-8,11-12H2,1H3,(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5061 kcal/mol

Physical Properties
Molecular Weight: 315.421 g/mol	logS: -3.3565	SlogP: 2.89197	Reactive groups: 1

Topological Properties
Globularity: 0.0480074	Sterimol/B1: 2.39196	Sterimol/B2: 2.52841	Sterimol/B3: 4.58731
Sterimol/B4: 8.69073	Sterimol/L: 17.7106

Surface and Volume Properties
Accessible surface: 604.682	Positive charged surface: 458.386	Negative charged surface: 146.296	Volume: 318.875
Hydrophobic surface: 487.682	Hydrophilic surface: 117

Pharmacophoric Properties
Hydrogen bond donors: 2	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.