MMsINC Database Search


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

MMsINC code: MMs01669048

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C(NC(C(=O)NCCC)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H20N2O2/c1-3-10-18-16(20)12(2)19-17(21)15-9-8-13-6-4-5-7-14(13)11-15/h4-9,11-12H,3,10H2,1-2H3,(H,18,20)(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.091 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -4.43765	SlogP: 2.4843	Reactive groups: 0

Topological Properties
Globularity: 0.0257867	Sterimol/B1: 2.39247	Sterimol/B2: 3.07918	Sterimol/B3: 4.27208
Sterimol/B4: 5.09099	Sterimol/L: 19.3516

Surface and Volume Properties
Accessible surface: 570.829	Positive charged surface: 343.441	Negative charged surface: 215.913	Volume: 289.25
Hydrophobic surface: 451.572	Hydrophilic surface: 119.257

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: no related molecules available.