MMsINC Database Search


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

MMsINC code: MMs01879421

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

OC(=O)C(NC(=O)CCc1c2c([nH]c1)cccc2)C(CC)C

InChI:

InChI=1/C17H22N2O3/c1-3-11(2)16(17(21)22)19-15(20)9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10-11,16,18H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)/t11-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9951 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.00611	SlogP: 2.71597	Reactive groups: 0

Topological Properties
Globularity: 0.0599469	Sterimol/B1: 3.16442	Sterimol/B2: 3.88629	Sterimol/B3: 4.4092
Sterimol/B4: 5.45386	Sterimol/L: 17.6398

Surface and Volume Properties
Accessible surface: 576.745	Positive charged surface: 362.81	Negative charged surface: 209.116	Volume: 299.625
Hydrophobic surface: 381.58	Hydrophilic surface: 195.165

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

MMs01879422
IBS-ZINC04085057