MMsINC Database Search


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

MMsINC code: MMs03411656

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O(CC)c1cc2c(N(CC)C(C=C2C)C)cc1

InChI:

InChI=1/C15H21NO/c1-5-16-12(4)9-11(3)14-10-13(17-6-2)7-8-15(14)16/h7-10,12H,5-6H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.583 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -3.30292	SlogP: 3.717	Reactive groups: 0

Topological Properties
Globularity: 0.0888405	Sterimol/B1: 2.27892	Sterimol/B2: 2.45099	Sterimol/B3: 4.90472
Sterimol/B4: 7.90037	Sterimol/L: 14.2852

Surface and Volume Properties
Accessible surface: 481.143	Positive charged surface: 346.162	Negative charged surface: 134.982	Volume: 253.375
Hydrophobic surface: 397.045	Hydrophilic surface: 84.098

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.