MMsINC Database Search


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

PUBCHEM-ZINC01654376

MMsINC code: MMs02817925

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O=C1N(CCC1c1cc([nH]c1/C(/O)=C\C(=O)C)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C21H22N2O5/c1-3-28-21(27)17-12-16(19(22-17)18(25)11-13(2)24)15-9-10-23(20(15)26)14-7-5-4-6-8-14/h4-8,11-12,15,22,25H,3,9-10H2,1-2H3/b18-11-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8615 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -3.48569	SlogP: 3.1998	Reactive groups: 1

Topological Properties
Globularity: 0.0810138	Sterimol/B1: 2.49681	Sterimol/B2: 4.17315	Sterimol/B3: 4.39203
Sterimol/B4: 11.2196	Sterimol/L: 16.8956

Surface and Volume Properties
Accessible surface: 677.709	Positive charged surface: 419.612	Negative charged surface: 258.097	Volume: 358.625
Hydrophobic surface: 510.704	Hydrophilic surface: 167.005

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02817927 PUBCHEM-ZINC01654376	MMs02817926 PUBCHEM-ZINC01654376	MMs02817928 PUBCHEM-ZINC01654376
MMs02817929 PUBCHEM-ZINC01654376