MMsINC Database Search


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

MMsINC code: MMs00850276

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O1c2c(N(CC(=O)NCc3ncccc3)C(=O)C1CC)cc(cc2)C

InChI:

InChI=1/C19H21N3O3/c1-3-16-19(24)22(15-10-13(2)7-8-17(15)25-16)12-18(23)21-11-14-6-4-5-9-20-14/h4-10,16H,3,11-12H2,1-2H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0337 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.51835	SlogP: 2.47682	Reactive groups: 0

Topological Properties
Globularity: 0.0584923	Sterimol/B1: 2.35162	Sterimol/B2: 2.54944	Sterimol/B3: 4.86604
Sterimol/B4: 9.09563	Sterimol/L: 16.5259

Surface and Volume Properties
Accessible surface: 608.597	Positive charged surface: 404.331	Negative charged surface: 204.266	Volume: 327.375
Hydrophobic surface: 484.658	Hydrophilic surface: 123.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.