MMsINC Database Search


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

MMsINC code: MMs02642937

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

OC(Cn1c2c(nc1Cc1ccccc1)cccc2)CO

InChI:

InChI=1/C17H18N2O2/c20-12-14(21)11-19-16-9-5-4-8-15(16)18-17(19)10-13-6-2-1-3-7-13/h1-9,14,20-21H,10-12H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.686 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -2.92826	SlogP: 2.24667	Reactive groups: 0

Topological Properties
Globularity: 0.141046	Sterimol/B1: 2.5499	Sterimol/B2: 4.9759	Sterimol/B3: 5.83288
Sterimol/B4: 6.89284	Sterimol/L: 12.8968

Surface and Volume Properties
Accessible surface: 522.557	Positive charged surface: 320.09	Negative charged surface: 202.467	Volume: 283
Hydrophobic surface: 415.823	Hydrophilic surface: 106.734

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: no related molecules available.