MMsINC Database Search


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

MMsINC code: MMs02008971

Type: Neutral
Formula: C₂₄H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H17N3O/c28-24(20-9-5-7-16-6-1-2-8-19(16)20)25-18-14-12-17(13-15-18)23-26-21-10-3-4-11-22(21)27-23/h1-15H,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.304 kcal/mol

Physical Properties
Molecular Weight: 363.42 g/mol	logS: -8.33811	SlogP: 5.6354	Reactive groups: 0

Topological Properties
Globularity: 0.0121603	Sterimol/B1: 2.26979	Sterimol/B2: 2.80145	Sterimol/B3: 3.4952
Sterimol/B4: 7.0679	Sterimol/L: 20.6086

Surface and Volume Properties
Accessible surface: 627.844	Positive charged surface: 333.105	Negative charged surface: 283.6	Volume: 352.125
Hydrophobic surface: 567.733	Hydrophilic surface: 60.111

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.