MMsINC Database Search


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

MMsINC code: MMs01946347

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

OC(=O)C(NC(=O)CCCc1c2c([nH]c1)cccc2)C(C)C

InChI:

InChI=1/C17H22N2O3/c1-11(2)16(17(21)22)19-15(20)9-5-6-12-10-18-14-8-4-3-7-13(12)14/h3-4,7-8,10-11,16,18H,5-6,9H2,1-2H3,(H,19,20)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1301 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -2.69266	SlogP: 2.71597	Reactive groups: 0

Topological Properties
Globularity: 0.0490875	Sterimol/B1: 2.72739	Sterimol/B2: 3.03182	Sterimol/B3: 3.49523
Sterimol/B4: 6.35023	Sterimol/L: 16.9496

Surface and Volume Properties
Accessible surface: 568.258	Positive charged surface: 372.299	Negative charged surface: 191.652	Volume: 299.75
Hydrophobic surface: 373.14	Hydrophilic surface: 195.118

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs01946348
IBS-ZINC05426489