MMsINC Database Search


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

MMsINC code: MMs03155312

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C(NC1CCCCC1C)C(=O)NCCc1ccccc1

InChI:

InChI=1/C17H24N2O2/c1-13-7-5-6-10-15(13)19-17(21)16(20)18-12-11-14-8-3-2-4-9-14/h2-4,8-9,13,15H,5-7,10-12H2,1H3,(H,18,20)(H,19,21)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.553 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -3.43796	SlogP: 2.04017	Reactive groups: 0

Topological Properties
Globularity: 0.0547163	Sterimol/B1: 1.99849	Sterimol/B2: 3.287	Sterimol/B3: 4.02162
Sterimol/B4: 6.84189	Sterimol/L: 17.5727

Surface and Volume Properties
Accessible surface: 573.738	Positive charged surface: 382.627	Negative charged surface: 191.112	Volume: 298.75
Hydrophobic surface: 472.157	Hydrophilic surface: 101.581

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.