MMsINC Database Search


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

MMsINC code: MMs03155310

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)=52.2 kcal/mol

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

Topological Properties
Globularity: 0.0322089	Sterimol/B1: 2.18659	Sterimol/B2: 2.90905	Sterimol/B3: 3.53121
Sterimol/B4: 6.61257	Sterimol/L: 18.9511

Surface and Volume Properties
Accessible surface: 580.556	Positive charged surface: 390.253	Negative charged surface: 190.303	Volume: 298.75
Hydrophobic surface: 470.402	Hydrophilic surface: 110.154

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.