MMsINC Database Search


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

MMsINC code: MMs02181206

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

OC1N(c2c(cccc2)C1(C)C)C

InChI:

InChI=1/C11H15NO/c1-11(2)8-6-4-5-7-9(8)12(3)10(11)13/h4-7,10,13H,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9542 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.57789	SlogP: 1.7324	Reactive groups: 0

Topological Properties
Globularity: 0.317952	Sterimol/B1: 2.37346	Sterimol/B2: 3.24881	Sterimol/B3: 4.17671
Sterimol/B4: 6.43429	Sterimol/L: 9.79871

Surface and Volume Properties
Accessible surface: 375.143	Positive charged surface: 260.131	Negative charged surface: 115.012	Volume: 187.375
Hydrophobic surface: 294.092	Hydrophilic surface: 81.051

Pharmacophoric Properties
Hydrogen bond donors: 1	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.