MMsINC Database Search


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

MMsINC code: MMs01688618

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C(N1CCC(=CC1)c1ccccc1)c1ncccc1

InChI:

InChI=1/C17H16N2O/c20-17(16-8-4-5-11-18-16)19-12-9-15(10-13-19)14-6-2-1-3-7-14/h1-9,11H,10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4363 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -2.63387	SlogP: 3.0111	Reactive groups: 0

Topological Properties
Globularity: 0.0943319	Sterimol/B1: 3.43564	Sterimol/B2: 3.4359	Sterimol/B3: 4.36911
Sterimol/B4: 5.35954	Sterimol/L: 15.7721

Surface and Volume Properties
Accessible surface: 505.218	Positive charged surface: 329.754	Negative charged surface: 175.464	Volume: 267
Hydrophobic surface: 450.732	Hydrophilic surface: 54.486

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.