MMsINC Database Search


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

MMsINC code: MMs00411885

Type: Neutral
Formula: C₁₉H₂₁N₅O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1cccnc1)CN(CC)CC

InChI:

InChI=1/C19H21N5O2/c1-3-23(4-2)13-24-16-10-6-5-9-15(16)17(19(24)26)21-22-18(25)14-8-7-11-20-12-14/h5-12H,3-4,13H2,1-2H3,(H,22,25)/b21-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6543 kcal/mol

Physical Properties
Molecular Weight: 351.41 g/mol	logS: -3.08156	SlogP: 1.8616	Reactive groups: 0

Topological Properties
Globularity: 0.0487078	Sterimol/B1: 2.19811	Sterimol/B2: 2.25483	Sterimol/B3: 5.10393
Sterimol/B4: 9.71657	Sterimol/L: 17.5784

Surface and Volume Properties
Accessible surface: 616.589	Positive charged surface: 403.827	Negative charged surface: 212.762	Volume: 341.375
Hydrophobic surface: 460.15	Hydrophilic surface: 156.439

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.