MMsINC Database Search


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

MMsINC code: MMs00794317

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)C(CC)C)N(C)C

InChI:

InChI=1/C13H20N2O/c1-5-10(2)11-6-8-12(9-7-11)14-13(16)15(3)4/h6-10H,5H2,1-4H3,(H,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.188 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -3.34178	SlogP: 3.2936	Reactive groups: 0

Topological Properties
Globularity: 0.0539841	Sterimol/B1: 2.33726	Sterimol/B2: 3.2741	Sterimol/B3: 4.76668
Sterimol/B4: 4.76902	Sterimol/L: 14.846

Surface and Volume Properties
Accessible surface: 476.079	Positive charged surface: 359.736	Negative charged surface: 116.342	Volume: 238.75
Hydrophobic surface: 399.9	Hydrophilic surface: 76.179

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.