MMsINC Database Search


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

MMsINC code: MMs02839642

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O(CCC1NCCCC1)C(=O)Nc1ccccc1

InChI:

InChI=1/C14H20N2O2/c17-14(16-13-7-2-1-3-8-13)18-11-9-12-6-4-5-10-15-12/h1-3,7-8,12,15H,4-6,9-11H2,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0168 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -2.38665	SlogP: 2.7673	Reactive groups: 0

Topological Properties
Globularity: 0.038179	Sterimol/B1: 2.89006	Sterimol/B2: 2.91096	Sterimol/B3: 3.30047
Sterimol/B4: 4.21335	Sterimol/L: 17.0658

Surface and Volume Properties
Accessible surface: 511.201	Positive charged surface: 369.047	Negative charged surface: 142.153	Volume: 254
Hydrophobic surface: 434.119	Hydrophilic surface: 77.082

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

MMs02839643
PUBCHEM-ZINC01996749