MMsINC Database Search


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

MMsINC code: MMs01880541

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

Oc1ccc(cc1)CCNC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18N2O2/c21-15-7-5-13(6-8-15)9-10-19-18(22)11-14-12-20-17-4-2-1-3-16(14)17/h1-8,12,20-21H,9-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.834 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.3498	SlogP: 2.77484	Reactive groups: 0

Topological Properties
Globularity: 0.0568926	Sterimol/B1: 2.47214	Sterimol/B2: 3.19735	Sterimol/B3: 3.758
Sterimol/B4: 6.86406	Sterimol/L: 17.8044

Surface and Volume Properties
Accessible surface: 571.127	Positive charged surface: 352.724	Negative charged surface: 214.793	Volume: 291.375
Hydrophobic surface: 431.656	Hydrophilic surface: 139.471

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.