MMsINC Database Search


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

MMsINC code: MMs01016947

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O=C1N(N=C(C=C1)c1ccccc1)C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C21H19N3O3/c1-14(21(27)22-18-10-8-16(9-11-18)15(2)25)24-20(26)13-12-19(23-24)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,22,27)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.936 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -5.25363	SlogP: 3.0189	Reactive groups: 0

Topological Properties
Globularity: 0.0745357	Sterimol/B1: 1.969	Sterimol/B2: 3.07958	Sterimol/B3: 5.75846
Sterimol/B4: 8.78883	Sterimol/L: 16.4669

Surface and Volume Properties
Accessible surface: 631.52	Positive charged surface: 332.882	Negative charged surface: 298.638	Volume: 343.875
Hydrophobic surface: 496.609	Hydrophilic surface: 134.911

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.