MMsINC Database Search


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

MMsINC code: MMs00529135

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C)c1cc(\C=N\NC(=O)CCC(=O)Nc2cc(ccc2)C)c(O)cc1

InChI:

InChI=1/C19H21N3O4/c1-13-4-3-5-15(10-13)21-18(24)8-9-19(25)22-20-12-14-11-16(26-2)6-7-17(14)23/h3-7,10-12,23H,8-9H2,1-2H3,(H,21,24)(H,22,25)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.546 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -3.69287	SlogP: 2.57822	Reactive groups: 0

Topological Properties
Globularity: 0.00900817	Sterimol/B1: 2.25428	Sterimol/B2: 3.1735	Sterimol/B3: 3.57072
Sterimol/B4: 5.26564	Sterimol/L: 23.7318

Surface and Volume Properties
Accessible surface: 659.977	Positive charged surface: 453.329	Negative charged surface: 206.648	Volume: 338.75
Hydrophobic surface: 496.581	Hydrophilic surface: 163.396

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.