MMsINC Database Search


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

MMsINC code: MMs02549133

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

OC(=O)C(Cn1c2c(nc1Cc1ccccc1)cccc2)C

InChI:

InChI=1/C18H18N2O2/c1-13(18(21)22)12-20-16-10-6-5-9-15(16)19-17(20)11-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.18 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.41287	SlogP: 3.61417	Reactive groups: 0

Topological Properties
Globularity: 0.142918	Sterimol/B1: 3.40031	Sterimol/B2: 4.12874	Sterimol/B3: 5.09684
Sterimol/B4: 7.73894	Sterimol/L: 12.8151

Surface and Volume Properties
Accessible surface: 531.294	Positive charged surface: 305.957	Negative charged surface: 225.337	Volume: 293.375
Hydrophobic surface: 408.009	Hydrophilic surface: 123.285

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02549134
OAKWOOD-ZINC04243848