MMsINC Database Search


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

MMsINC code: MMs01371848

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1cc2c(cc1)cccc2)CC

InChI:

InChI=1/C21H17N3O2/c1-2-24-21(26)18-10-6-5-9-17(18)19(23-24)20(25)22-16-12-11-14-7-3-4-8-15(14)13-16/h3-13H,2H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.944 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.28698	SlogP: 3.6583	Reactive groups: 0

Topological Properties
Globularity: 0.0229969	Sterimol/B1: 2.23697	Sterimol/B2: 2.53755	Sterimol/B3: 3.44856
Sterimol/B4: 9.59677	Sterimol/L: 17.1103

Surface and Volume Properties
Accessible surface: 601.887	Positive charged surface: 347.567	Negative charged surface: 244.827	Volume: 327.125
Hydrophobic surface: 501.951	Hydrophilic surface: 99.936

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.