MMsINC Database Search


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

MMsINC code: MMs00123146

Type: Neutral
Formula: C₁₈H₁₃NO₂

SMILES:

O=C1NC(=O)C2C1C1c3c(C2c2c1cccc2)cccc3

InChI:

InChI=1/C18H13NO2/c20-17-15-13-9-5-1-2-6-10(9)14(16(15)18(21)19-17)12-8-4-3-7-11(12)13/h1-8,13-16H,(H,19,20,21)/t13-,14+,15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.748 kcal/mol

Physical Properties
Molecular Weight: 275.307 g/mol	logS: -3.46488	SlogP: 2.1662	Reactive groups: 0

Topological Properties
Globularity: 0.448171	Sterimol/B1: 3.22655	Sterimol/B2: 3.89091	Sterimol/B3: 4.84395
Sterimol/B4: 6.3596	Sterimol/L: 11.02

Surface and Volume Properties
Accessible surface: 466.97	Positive charged surface: 252.868	Negative charged surface: 214.102	Volume: 252.625
Hydrophobic surface: 336.228	Hydrophilic surface: 130.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.