MMsINC Database Search


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

MMsINC code: MMs00838108

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O1CCN(CC1)CCNC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C15H22N2O3/c1-19-14-4-2-13(3-5-14)12-15(18)16-6-7-17-8-10-20-11-9-17/h2-5H,6-12H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2937 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -1.83223	SlogP: 0.68607	Reactive groups: 0

Topological Properties
Globularity: 0.040028	Sterimol/B1: 2.96642	Sterimol/B2: 3.56779	Sterimol/B3: 3.58345
Sterimol/B4: 5.67304	Sterimol/L: 18.7342

Surface and Volume Properties
Accessible surface: 562.437	Positive charged surface: 455.237	Negative charged surface: 107.2	Volume: 281.625
Hydrophobic surface: 492.759	Hydrophilic surface: 69.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00838109
CHEMDIV-ZINC00198536