MMsINC Database Search


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

MMsINC code: MMs02636051

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=C(Cc1ccc(cc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H15NO/c1-12-6-8-13(9-7-12)10-17(19)15-11-18-16-5-3-2-4-14(15)16/h2-9,11,18H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2981 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.28298	SlogP: 3.90169	Reactive groups: 0

Topological Properties
Globularity: 0.0514056	Sterimol/B1: 3.61542	Sterimol/B2: 3.622	Sterimol/B3: 3.81084
Sterimol/B4: 5.31876	Sterimol/L: 16.0345

Surface and Volume Properties
Accessible surface: 498.798	Positive charged surface: 278.834	Negative charged surface: 214.4	Volume: 258
Hydrophobic surface: 433.451	Hydrophilic surface: 65.347

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