MMsINC Database Search


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

MMsINC code: MMs00845666

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(Nc1c(cccc1C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H17NO/c1-13-7-5-8-14(2)18(13)20-19(21)17-12-6-10-15-9-3-4-11-16(15)17/h3-12H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.93 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -5.55369	SlogP: 4.70894	Reactive groups: 0

Topological Properties
Globularity: 0.0548909	Sterimol/B1: 2.31682	Sterimol/B2: 2.78116	Sterimol/B3: 4.34829
Sterimol/B4: 6.86078	Sterimol/L: 14.7307

Surface and Volume Properties
Accessible surface: 506.014	Positive charged surface: 275.313	Negative charged surface: 219.434	Volume: 282.5
Hydrophobic surface: 488.848	Hydrophilic surface: 17.166

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.