MMsINC Database Search


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

MMsINC code: MMs02975592

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CCNC(=O)c1cccnc1)c1cc(ccc1)C

InChI:

InChI=1/C15H16N2O2/c1-12-4-2-6-14(10-12)19-9-8-17-15(18)13-5-3-7-16-11-13/h2-7,10-11H,8-9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3274 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.59151	SlogP: 2.19882	Reactive groups: 0

Topological Properties
Globularity: 0.050851	Sterimol/B1: 2.33053	Sterimol/B2: 2.49264	Sterimol/B3: 4.13254
Sterimol/B4: 6.88612	Sterimol/L: 16.0391

Surface and Volume Properties
Accessible surface: 522.452	Positive charged surface: 346.516	Negative charged surface: 175.936	Volume: 257.875
Hydrophobic surface: 461.061	Hydrophilic surface: 61.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.