MMsINC Database Search


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

MMsINC code: MMs00966316

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O=C1N(C(Nc2ccc(cc2)C(OCC)=O)c2c1cccc2)c1ncccc1

InChI:

InChI=1/C22H19N3O3/c1-2-28-22(27)15-10-12-16(13-11-15)24-20-17-7-3-4-8-18(17)21(26)25(20)19-9-5-6-14-23-19/h3-14,20,24H,2H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8092 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.60487	SlogP: 4.1249	Reactive groups: 0

Topological Properties
Globularity: 0.0754331	Sterimol/B1: 2.29331	Sterimol/B2: 4.94631	Sterimol/B3: 5.96149
Sterimol/B4: 8.22397	Sterimol/L: 17.5595

Surface and Volume Properties
Accessible surface: 633.142	Positive charged surface: 394.251	Negative charged surface: 238.891	Volume: 356.75
Hydrophobic surface: 506.775	Hydrophilic surface: 126.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.