MMsINC Database Search


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

MMsINC code: MMs00335509

Type: Neutral
Formula: C₂₁H₂₂N₄O₃

SMILES:

o1nc(nc1CCCC(=O)Nc1ccc(NC(=O)C)cc1)-c1cc(ccc1)C

InChI:

InChI=1/C21H22N4O3/c1-14-5-3-6-16(13-14)21-24-20(28-25-21)8-4-7-19(27)23-18-11-9-17(10-12-18)22-15(2)26/h3,5-6,9-13H,4,7-8H2,1-2H3,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.698 kcal/mol

Physical Properties
Molecular Weight: 378.432 g/mol	logS: -5.98225	SlogP: 3.96479	Reactive groups: 0

Topological Properties
Globularity: 0.0362034	Sterimol/B1: 2.50504	Sterimol/B2: 3.04815	Sterimol/B3: 5.61954
Sterimol/B4: 6.85701	Sterimol/L: 23.0531

Surface and Volume Properties
Accessible surface: 706.243	Positive charged surface: 436.415	Negative charged surface: 269.827	Volume: 363
Hydrophobic surface: 564.182	Hydrophilic surface: 142.061

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:

Ions/Tautomers related molecules: no related molecules available.