MMsINC Database Search


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

MMsINC code: MMs02109481

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

Oc1ccc(cc1)CC(N1Cc2c(cccc2)C1=O)C(=O)NN

InChI:

InChI=1/C17H17N3O3/c18-19-16(22)15(9-11-5-7-13(21)8-6-11)20-10-12-3-1-2-4-14(12)17(20)23/h1-8,15,21H,9-10,18H2,(H,19,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.34 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.27333	SlogP: 1.21557	Reactive groups: 0

Topological Properties
Globularity: 0.154619	Sterimol/B1: 3.22481	Sterimol/B2: 4.26902	Sterimol/B3: 5.79202
Sterimol/B4: 7.4902	Sterimol/L: 12.9491

Surface and Volume Properties
Accessible surface: 537.217	Positive charged surface: 320.767	Negative charged surface: 216.449	Volume: 291.75
Hydrophobic surface: 342.978	Hydrophilic surface: 194.239

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.