MMsINC Database Search


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

MMsINC code: MMs02361993

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C1NC(=O)NC(NCCCCCc2ccccc2)=C1

InChI:

InChI=1/C15H19N3O2/c19-14-11-13(17-15(20)18-14)16-10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2,(H3,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.6862 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -3.59633	SlogP: 1.66977	Reactive groups: 0

Topological Properties
Globularity: 0.0377285	Sterimol/B1: 3.24178	Sterimol/B2: 3.61706	Sterimol/B3: 3.62016
Sterimol/B4: 4.84423	Sterimol/L: 18.5445

Surface and Volume Properties
Accessible surface: 544.361	Positive charged surface: 345.094	Negative charged surface: 199.267	Volume: 271.125
Hydrophobic surface: 367.061	Hydrophilic surface: 177.3

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.