MMsINC Database Search


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

MMsINC code: MMs00701880

Type: Neutral
Formula: C₂₄H₁₉N₃O

SMILES:

O=C(NCC=C)c1ccc(cc1)-c1nc2c(nc1-c1ccccc1)cccc2

InChI:

InChI=1/C24H19N3O/c1-2-16-25-24(28)19-14-12-18(13-15-19)23-22(17-8-4-3-5-9-17)26-20-10-6-7-11-21(20)27-23/h2-15H,1,16H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.144 kcal/mol

Physical Properties
Molecular Weight: 365.436 g/mol	logS: -6.1168	SlogP: 4.8796	Reactive groups: 0

Topological Properties
Globularity: 0.0339344	Sterimol/B1: 3.21011	Sterimol/B2: 3.30253	Sterimol/B3: 3.96213
Sterimol/B4: 8.9348	Sterimol/L: 18.7849

Surface and Volume Properties
Accessible surface: 642.667	Positive charged surface: 368.434	Negative charged surface: 269.798	Volume: 364.75
Hydrophobic surface: 505.209	Hydrophilic surface: 137.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.