MMsINC Database Search


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

MMsINC code: MMs01632058

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc(ccc1)C(=O)C)Cc1ccc(cc1)C

InChI:

InChI=1/C21H22N2O3/c1-14-6-8-16(9-7-14)12-23-13-18(11-20(23)25)21(26)22-19-5-3-4-17(10-19)15(2)24/h3-10,18H,11-13H2,1-2H3,(H,22,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0282 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -3.99488	SlogP: 3.45122	Reactive groups: 0

Topological Properties
Globularity: 0.0553313	Sterimol/B1: 2.50426	Sterimol/B2: 3.3121	Sterimol/B3: 4.13587
Sterimol/B4: 8.28265	Sterimol/L: 16.6289

Surface and Volume Properties
Accessible surface: 639.048	Positive charged surface: 392.302	Negative charged surface: 246.746	Volume: 345.625
Hydrophobic surface: 516.87	Hydrophilic surface: 122.178

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: no related molecules available.