MMsINC Database Search


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

MMsINC code: MMs03966283

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)c1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C21H21N3O2/c25-20(23-16-6-2-1-3-7-16)15-10-12-17(13-11-15)24-14-22-19-9-5-4-8-18(19)21(24)26/h4-5,8-14,16H,1-3,6-7H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4524 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.42287	SlogP: 4.0693	Reactive groups: 0

Topological Properties
Globularity: 0.0277735	Sterimol/B1: 2.40726	Sterimol/B2: 3.17657	Sterimol/B3: 3.4345
Sterimol/B4: 5.42738	Sterimol/L: 20.5645

Surface and Volume Properties
Accessible surface: 619.005	Positive charged surface: 397.654	Negative charged surface: 221.351	Volume: 337.75
Hydrophobic surface: 518.411	Hydrophilic surface: 100.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.