MMsINC Database Search


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

MMsINC code: MMs01368560

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(CCN1C(=O)C(NC1=O)CCc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H20N2O3/c22-18-17(12-11-15-7-3-1-4-8-15)20-19(23)21(18)13-14-24-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,20,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.723 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.91035	SlogP: 2.61857	Reactive groups: 0

Topological Properties
Globularity: 0.1147	Sterimol/B1: 2.98395	Sterimol/B2: 3.19039	Sterimol/B3: 4.50599
Sterimol/B4: 7.5857	Sterimol/L: 14.6327

Surface and Volume Properties
Accessible surface: 598.077	Positive charged surface: 357.967	Negative charged surface: 240.11	Volume: 314.875
Hydrophobic surface: 503.697	Hydrophilic surface: 94.38

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.