MMsINC Database Search


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

MMsINC code: MMs02262887

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C(CCc1c2c([nH]c1)cccc2)c1ccccc1N

InChI:

InChI=1/C17H16N2O/c18-15-7-3-1-6-14(15)17(20)10-9-12-11-19-16-8-4-2-5-13(12)16/h1-8,11,19H,9-10,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5392 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.41186	SlogP: 3.56557	Reactive groups: 0

Topological Properties
Globularity: 0.0975379	Sterimol/B1: 2.30748	Sterimol/B2: 2.69446	Sterimol/B3: 5.08118
Sterimol/B4: 5.56374	Sterimol/L: 15.2633

Surface and Volume Properties
Accessible surface: 506.735	Positive charged surface: 302.864	Negative charged surface: 199.431	Volume: 267.875
Hydrophobic surface: 388.587	Hydrophilic surface: 118.148

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