MMsINC Database Search


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

MMsINC code: MMs02096804

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1cc2c(ncnc2NCc2ccc(cc2)C)cc1OC

InChI:

InChI=1/C18H19N3O2/c1-12-4-6-13(7-5-12)10-19-18-14-8-16(22-2)17(23-3)9-15(14)20-11-21-18/h4-9,11H,10H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2643 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.58472	SlogP: 3.83392	Reactive groups: 0

Topological Properties
Globularity: 0.0427546	Sterimol/B1: 3.61803	Sterimol/B2: 3.61804	Sterimol/B3: 4.55596
Sterimol/B4: 7.32824	Sterimol/L: 17.7277

Surface and Volume Properties
Accessible surface: 592.684	Positive charged surface: 428.205	Negative charged surface: 158.943	Volume: 304.75
Hydrophobic surface: 490.879	Hydrophilic surface: 101.805

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.