MMsINC Database Search


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

MMsINC code: MMs00843229

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O=C1N(C(CC1)C(=O)NCc1ncccc1)C1CCCCC1

InChI:

InChI=1/C17H23N3O2/c21-16-10-9-15(20(16)14-7-2-1-3-8-14)17(22)19-12-13-6-4-5-11-18-13/h4-6,11,14-15H,1-3,7-10,12H2,(H,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6128 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -2.19604	SlogP: 2.2879	Reactive groups: 0

Topological Properties
Globularity: 0.0835286	Sterimol/B1: 2.9576	Sterimol/B2: 3.90151	Sterimol/B3: 4.44694
Sterimol/B4: 5.6416	Sterimol/L: 16.3054

Surface and Volume Properties
Accessible surface: 565.93	Positive charged surface: 416.672	Negative charged surface: 149.257	Volume: 299.875
Hydrophobic surface: 495.537	Hydrophilic surface: 70.393

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.