MMsINC Database Search


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

MMsINC code: MMs01703295

Type: Neutral
Formula: C₁₉H₂₃N₅O₂

SMILES:

O(C(=O)c1c2c(nc(CC)c1C)cccc2)Cc1nnnn1CCCC

InChI:

InChI=1/C19H23N5O2/c1-4-6-11-24-17(21-22-23-24)12-26-19(25)18-13(3)15(5-2)20-16-10-8-7-9-14(16)18/h7-10H,4-6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0389 kcal/mol

Physical Properties
Molecular Weight: 353.426 g/mol	logS: -3.51929	SlogP: 3.78199	Reactive groups: 0

Topological Properties
Globularity: 0.0806468	Sterimol/B1: 2.71507	Sterimol/B2: 4.96085	Sterimol/B3: 5.6101
Sterimol/B4: 6.86869	Sterimol/L: 16.5414

Surface and Volume Properties
Accessible surface: 630.25	Positive charged surface: 359.255	Negative charged surface: 231.971	Volume: 345.875
Hydrophobic surface: 490.085	Hydrophilic surface: 140.165

Pharmacophoric Properties
Hydrogen bond donors: 0	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.