MMsINC Database Search


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

MMsINC code: MMs00123458

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)c1ccncc1

InChI:

InChI=1/C16H18N2O3/c1-20-14-4-3-12(11-15(14)21-2)5-10-18-16(19)13-6-8-17-9-7-13/h3-4,6-9,11H,5,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6185 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.203	SlogP: 2.07127	Reactive groups: 0

Topological Properties
Globularity: 0.0580291	Sterimol/B1: 2.22967	Sterimol/B2: 3.46392	Sterimol/B3: 4.19483
Sterimol/B4: 7.27959	Sterimol/L: 17.8282

Surface and Volume Properties
Accessible surface: 559.22	Positive charged surface: 423.403	Negative charged surface: 135.817	Volume: 280.875
Hydrophobic surface: 480.991	Hydrophilic surface: 78.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.