MMsINC Database Search


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

PUBCHEM-ZINC06909404

MMsINC code: MMs03899802

Type: Ionized
Formula: C₁₉H₁₆N₃O₅-

SMILES:

O=C1N(CCC(=O)NC(C(=O)[O-])c2ccccc2)C(=O)Nc2c1cccc2

InChI:

InChI=1/C19H17N3O5/c23-15(21-16(18(25)26)12-6-2-1-3-7-12)10-11-22-17(24)13-8-4-5-9-14(13)20-19(22)27/h1-9,16H,10-11H2,(H,20,27)(H,21,23)(H,25,26)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3855 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.353 g/mol	logS: -3.91059	SlogP: 0.7673	Reactive groups: 0

Topological Properties
Globularity: 0.0674918	Sterimol/B1: 2.48386	Sterimol/B2: 3.08219	Sterimol/B3: 5.52871
Sterimol/B4: 6.28924	Sterimol/L: 17.3998

Surface and Volume Properties
Accessible surface: 614.588	Positive charged surface: 327.857	Negative charged surface: 286.73	Volume: 329.5
Hydrophobic surface: 402.056	Hydrophilic surface: 212.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs03899801
PUBCHEM-ZINC06909404