MMsINC Database Search


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

MMsINC code: MMs02692350

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C(N)CCN1C=C(Cc2c1cccc2)c1nc2c(cc1)cccc2

InChI:

InChI=1/C21H19N3O/c22-21(25)11-12-24-14-17(13-16-6-2-4-8-20(16)24)19-10-9-15-5-1-3-7-18(15)23-19/h1-10,14H,11-13H2,(H2,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.399 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.44816	SlogP: 3.51377	Reactive groups: 0

Topological Properties
Globularity: 0.0245923	Sterimol/B1: 2.75107	Sterimol/B2: 3.33661	Sterimol/B3: 4.46866
Sterimol/B4: 7.2012	Sterimol/L: 16.5226

Surface and Volume Properties
Accessible surface: 593.861	Positive charged surface: 352.767	Negative charged surface: 235.558	Volume: 326.125
Hydrophobic surface: 461.683	Hydrophilic surface: 132.178

Pharmacophoric Properties
Hydrogen bond donors: 1	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.