MMsINC Database Search


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

MMsINC code: MMs01784666

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

O(C)c1cc2c(NC(C)=C(CCCC)C2=O)cc1

InChI:

InChI=1/C15H19NO2/c1-4-5-6-12-10(2)16-14-8-7-11(18-3)9-13(14)15(12)17/h7-9H,4-6H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8124 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -3.82681	SlogP: 3.7676	Reactive groups: 1

Topological Properties
Globularity: 0.0457484	Sterimol/B1: 2.32024	Sterimol/B2: 2.4045	Sterimol/B3: 4.3525
Sterimol/B4: 6.34147	Sterimol/L: 16.0211

Surface and Volume Properties
Accessible surface: 490.472	Positive charged surface: 345.67	Negative charged surface: 144.801	Volume: 253.375
Hydrophobic surface: 407.907	Hydrophilic surface: 82.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.