MMsINC Database Search


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

MMsINC code: MMs00447462

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

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

InChI:

InChI=1/C17H24N2O3/c1-13-8-10-19(11-9-13)17(21)18-15(16(20)22-2)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,18,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1445 kcal/mol

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

Topological Properties
Globularity: 0.116136	Sterimol/B1: 2.98169	Sterimol/B2: 4.6466	Sterimol/B3: 6.35024
Sterimol/B4: 6.59581	Sterimol/L: 14.1806

Surface and Volume Properties
Accessible surface: 567.882	Positive charged surface: 411.114	Negative charged surface: 156.768	Volume: 308.5
Hydrophobic surface: 491.263	Hydrophilic surface: 76.619

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.