MMsINC Database Search


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

MMsINC code: MMs03778315

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(Nc1ccccc1)C(Cc1ccc(cc1)CC)c1[nH]nnn1

InChI:

InChI=1/C18H19N5O/c1-2-13-8-10-14(11-9-13)12-16(17-20-22-23-21-17)18(24)19-15-6-4-3-5-7-15/h3-11,16H,2,12H2,1H3,(H,19,24)(H,20,21,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8096 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -3.89181	SlogP: 2.72704	Reactive groups: 0

Topological Properties
Globularity: 0.0368916	Sterimol/B1: 2.85038	Sterimol/B2: 3.47258	Sterimol/B3: 3.49191
Sterimol/B4: 5.9384	Sterimol/L: 18.8

Surface and Volume Properties
Accessible surface: 579.897	Positive charged surface: 317.418	Negative charged surface: 232.178	Volume: 310.875
Hydrophobic surface: 459.717	Hydrophilic surface: 120.18

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03778316
PUBCHEM-ZINC06519647