MMsINC Database Search


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

MMsINC code: MMs03495568

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O=C1N(N(C(=O)C1CCC(O)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H20N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,14,17,22H,12-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6194 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.91687	SlogP: 2.7586	Reactive groups: 0

Topological Properties
Globularity: 0.0889283	Sterimol/B1: 3.54397	Sterimol/B2: 3.86298	Sterimol/B3: 5.64816
Sterimol/B4: 5.7447	Sterimol/L: 15.468

Surface and Volume Properties
Accessible surface: 567.903	Positive charged surface: 344.479	Negative charged surface: 223.423	Volume: 316.625
Hydrophobic surface: 447.562	Hydrophilic surface: 120.341

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

MMs03495569
PUBCHEM-ZINC06020483