MMsINC Database Search


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

MMsINC code: MMs00067451

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O=C1N(C(=O)CC1)c1ccc(cc1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C17H20N2O3/c1-12-8-10-18(11-9-12)17(22)13-2-4-14(5-3-13)19-15(20)6-7-16(19)21/h2-5,12H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7241 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.09048	SlogP: 2.2121	Reactive groups: 0

Topological Properties
Globularity: 0.0581254	Sterimol/B1: 2.50499	Sterimol/B2: 2.96165	Sterimol/B3: 3.882
Sterimol/B4: 6.42486	Sterimol/L: 16.4289

Surface and Volume Properties
Accessible surface: 548.036	Positive charged surface: 356.371	Negative charged surface: 191.665	Volume: 288.375
Hydrophobic surface: 414.91	Hydrophilic surface: 133.126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.