MMsINC Database Search


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

MMsINC code: MMs01319362

Type: Neutral
Formula: C₁₉H₂₅N₅O

SMILES:

O=C(NC(C)(C)c1cc(ccc1)C(C)=C)NNc1nc(cc(n1)C)C

InChI:

InChI=1/C19H25N5O/c1-12(2)15-8-7-9-16(11-15)19(5,6)22-18(25)24-23-17-20-13(3)10-14(4)21-17/h7-11H,1H2,2-6H3,(H,20,21,23)(H2,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2901 kcal/mol

Physical Properties
Molecular Weight: 339.443 g/mol	logS: -5.10627	SlogP: 3.99944	Reactive groups: 0

Topological Properties
Globularity: 0.0575888	Sterimol/B1: 3.74555	Sterimol/B2: 3.81258	Sterimol/B3: 3.83091
Sterimol/B4: 7.73373	Sterimol/L: 16.5521

Surface and Volume Properties
Accessible surface: 652.798	Positive charged surface: 418.349	Negative charged surface: 234.449	Volume: 346.5
Hydrophobic surface: 493.785	Hydrophilic surface: 159.013

Pharmacophoric Properties
Hydrogen bond donors: 3	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.