MMsINC Database Search


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

MMsINC code: MMs00656179

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

OC(CNc1ccccc1)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C17H18N2O/c20-16(12-18-15-7-2-1-3-8-15)13-19-11-10-14-6-4-5-9-17(14)19/h1-11,16,18,20H,12-13H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9011 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -2.95705	SlogP: 3.3807	Reactive groups: 0

Topological Properties
Globularity: 0.0666504	Sterimol/B1: 3.52418	Sterimol/B2: 4.07633	Sterimol/B3: 4.35748
Sterimol/B4: 5.11005	Sterimol/L: 16.7433

Surface and Volume Properties
Accessible surface: 525.869	Positive charged surface: 306.01	Negative charged surface: 213.941	Volume: 275.875
Hydrophobic surface: 462.644	Hydrophilic surface: 63.225

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