MMsINC Database Search


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

MMsINC code: MMs01396645

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

o1cccc1CNC(=O)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C18H18N2O2/c21-18(19-11-13-4-3-9-22-13)12-7-8-17-15(10-12)14-5-1-2-6-16(14)20-17/h3-4,7-10,20H,1-2,5-6,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5632 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.42919	SlogP: 3.83604	Reactive groups: 0

Topological Properties
Globularity: 0.0239431	Sterimol/B1: 2.95991	Sterimol/B2: 3.48544	Sterimol/B3: 3.90107
Sterimol/B4: 4.68308	Sterimol/L: 17.9884

Surface and Volume Properties
Accessible surface: 551.914	Positive charged surface: 343.789	Negative charged surface: 203.002	Volume: 287
Hydrophobic surface: 460.805	Hydrophilic surface: 91.109

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.