MMsINC Database Search


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

MMsINC code: MMs01289754

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

Oc1ccccc1C(=O)NNC=C1CCCCC1

InChI:

InChI=1/C14H18N2O2/c17-13-9-5-4-8-12(13)14(18)16-15-10-11-6-2-1-3-7-11/h4-5,8-10,15,17H,1-3,6-7H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7129 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.60685	SlogP: 2.4746	Reactive groups: 0

Topological Properties
Globularity: 0.0260391	Sterimol/B1: 2.54079	Sterimol/B2: 2.83921	Sterimol/B3: 3.18808
Sterimol/B4: 5.825	Sterimol/L: 15.9253

Surface and Volume Properties
Accessible surface: 495.278	Positive charged surface: 318.068	Negative charged surface: 177.21	Volume: 247.125
Hydrophobic surface: 398.037	Hydrophilic surface: 97.241

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.