MMsINC Database Search


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

MMsINC code: MMs02692614

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1)CC(=O)NNC(=O)Cc1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-22-15-9-7-14(8-10-15)12-17(21)19-18-16(20)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9234 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.75672	SlogP: 1.62774	Reactive groups: 0

Topological Properties
Globularity: 0.0333557	Sterimol/B1: 2.80707	Sterimol/B2: 2.80952	Sterimol/B3: 4.37409
Sterimol/B4: 5.03857	Sterimol/L: 20.338

Surface and Volume Properties
Accessible surface: 588.51	Positive charged surface: 380.82	Negative charged surface: 207.69	Volume: 292.625
Hydrophobic surface: 477.96	Hydrophilic surface: 110.55

Pharmacophoric Properties
Hydrogen bond donors: 2	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.