MMsINC Database Search


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

MMsINC code: MMs02087703

Type: Neutral
Formula: C₁₅H₁₉N₃O₄

SMILES:

O(CCCNC(CC(=O)Nc1ccccc1C#N)C(O)=O)C

InChI:

InChI=1/C15H19N3O4/c1-22-8-4-7-17-13(15(20)21)9-14(19)18-12-6-3-2-5-11(12)10-16/h2-3,5-6,13,17H,4,7-9H2,1H3,(H,18,19)(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.184 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -1.92701	SlogP: 0.966184	Reactive groups: 0

Topological Properties
Globularity: 0.0278247	Sterimol/B1: 2.7785	Sterimol/B2: 2.89148	Sterimol/B3: 3.04051
Sterimol/B4: 9.25394	Sterimol/L: 16.6333

Surface and Volume Properties
Accessible surface: 578.183	Positive charged surface: 396.797	Negative charged surface: 181.387	Volume: 291.75
Hydrophobic surface: 372.977	Hydrophilic surface: 205.206

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.