MMsINC Database Search


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

MMsINC code: MMs01935315

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O=C(CN1CCC(CC1)C(=O)N)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H21N3O2/c1-11-16(13-4-2-3-5-14(13)19-11)15(21)10-20-8-6-12(7-9-20)17(18)22/h2-5,12,19H,6-10H2,1H3,(H2,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7568 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -2.77839	SlogP: 1.85632	Reactive groups: 0

Topological Properties
Globularity: 0.0482466	Sterimol/B1: 2.37206	Sterimol/B2: 3.32855	Sterimol/B3: 3.60195
Sterimol/B4: 7.78826	Sterimol/L: 16.9483

Surface and Volume Properties
Accessible surface: 544.091	Positive charged surface: 360.345	Negative charged surface: 179.17	Volume: 295.875
Hydrophobic surface: 389.902	Hydrophilic surface: 154.189

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01935316
IBS-ZINC05254556