MMsINC Database Search


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

MMsINC code: MMs01147611

Type: Neutral
Formula: C₁₉H₂₉N₃O₄

SMILES:

O(CCN(C(=O)C(CC)C)CC(=O)NCC(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C19H29N3O4/c1-5-15(3)19(25)22(10-11-26-4)13-18(24)20-12-17(23)21-16-8-6-14(2)7-9-16/h6-9,15H,5,10-13H2,1-4H3,(H,20,24)(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.149 kcal/mol

Physical Properties
Molecular Weight: 363.458 g/mol	logS: -3.3688	SlogP: 1.57082	Reactive groups: 0

Topological Properties
Globularity: 0.0757329	Sterimol/B1: 2.21317	Sterimol/B2: 3.11164	Sterimol/B3: 4.92148
Sterimol/B4: 9.80162	Sterimol/L: 18.2708

Surface and Volume Properties
Accessible surface: 693.661	Positive charged surface: 502.435	Negative charged surface: 191.226	Volume: 367.75
Hydrophobic surface: 547.652	Hydrophilic surface: 146.009

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.