MMsINC Database Search


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

MMsINC code: MMs03648344

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O(C(=O)C(NC(=O)N1CCC(CC1)Cc1ccccc1)C)C

InChI:

InChI=1/C17H24N2O3/c1-13(16(20)22-2)18-17(21)19-10-8-15(9-11-19)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,18,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0065 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.00525	SlogP: 2.21217	Reactive groups: 0

Topological Properties
Globularity: 0.063775	Sterimol/B1: 1.97994	Sterimol/B2: 4.30385	Sterimol/B3: 4.98551
Sterimol/B4: 5.60735	Sterimol/L: 17.5135

Surface and Volume Properties
Accessible surface: 587.183	Positive charged surface: 423.341	Negative charged surface: 163.843	Volume: 307
Hydrophobic surface: 499.932	Hydrophilic surface: 87.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.