MMsINC Database Search


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

MMsINC code: MMs00197802

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C(c1ccccc1)c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C17H16N2O/c1-2-12-19-15-11-7-6-10-14(15)18-17(19)16(20)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2314 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.1322	SlogP: 3.9437	Reactive groups: 0

Topological Properties
Globularity: 0.0323405	Sterimol/B1: 2.06111	Sterimol/B2: 2.43878	Sterimol/B3: 3.16669
Sterimol/B4: 9.70286	Sterimol/L: 13.967

Surface and Volume Properties
Accessible surface: 502.923	Positive charged surface: 296.417	Negative charged surface: 206.505	Volume: 267.75
Hydrophobic surface: 446.82	Hydrophilic surface: 56.103

Pharmacophoric Properties
Hydrogen bond donors: 0	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.