MMsINC Database Search


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

MMsINC code: MMs01402614

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O(C(=O)C(NC(=O)CNC(=O)c1ccccc1C)CC(C)C)C

InChI:

InChI=1/C17H24N2O4/c1-11(2)9-14(17(22)23-4)19-15(20)10-18-16(21)13-8-6-5-7-12(13)3/h5-8,11,14H,9-10H2,1-4H3,(H,18,21)(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8228 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -4.14509	SlogP: 1.42872	Reactive groups: 0

Topological Properties
Globularity: 0.0787941	Sterimol/B1: 2.45041	Sterimol/B2: 3.69221	Sterimol/B3: 5.40538
Sterimol/B4: 7.45294	Sterimol/L: 16.6832

Surface and Volume Properties
Accessible surface: 612.788	Positive charged surface: 416.291	Negative charged surface: 196.497	Volume: 319.25
Hydrophobic surface: 474.032	Hydrophilic surface: 138.756

Pharmacophoric Properties
Hydrogen bond donors: 2	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.