MMsINC Database Search


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

MMsINC code: MMs01326889

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O(C(=O)C(NC(=O)N)C(CC)C)CC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C17H24N2O4/c1-4-11(3)15(19-17(18)22)16(21)23-10-14(20)13-8-6-12(5-2)7-9-13/h6-9,11,15H,4-5,10H2,1-3H3,(H3,18,19,22)/t11-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8253 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -4.45285	SlogP: 2.05787	Reactive groups: 0

Topological Properties
Globularity: 0.0502413	Sterimol/B1: 2.70218	Sterimol/B2: 3.81195	Sterimol/B3: 5.22431
Sterimol/B4: 5.30377	Sterimol/L: 18.3137

Surface and Volume Properties
Accessible surface: 601.187	Positive charged surface: 397.456	Negative charged surface: 203.73	Volume: 317.125
Hydrophobic surface: 376.616	Hydrophilic surface: 224.571

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.