MMsINC Database Search


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

MMsINC code: MMs03014874

Type: Tautomer
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=C(N\C(=C\Nc1ncccn1)\C(=O)N(CC)CC)c1ccccc1

InChI:

InChI=1/C18H21N5O2/c1-3-23(4-2)17(25)15(13-21-18-19-11-8-12-20-18)22-16(24)14-9-6-5-7-10-14/h5-13H,3-4H2,1-2H3,(H,22,24)(H,19,20,21)/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1265 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -3.68553	SlogP: 2.0283	Reactive groups: 0

Topological Properties
Globularity: 0.0681007	Sterimol/B1: 2.50875	Sterimol/B2: 4.03633	Sterimol/B3: 5.56863
Sterimol/B4: 8.94794	Sterimol/L: 16.3201

Surface and Volume Properties
Accessible surface: 601.833	Positive charged surface: 401.2	Negative charged surface: 200.633	Volume: 331.125
Hydrophobic surface: 483.607	Hydrophilic surface: 118.226

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs03014873
PUBCHEM-ZINC03469966