 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CC[NH+](CC1)CCC[NH2+]C(CC(=O)Nc1ccc(cc1C)C)C(=O)[O-] |
| InChI: | InChI=1/C19H29N3O4/c1-14-4-5-16(15(2)12-14)21-18(23)13-17(19(24)25)20-6-3-7-22-8-10-26-11-9-22/h4-5,12,17,20H,3,6-11,13H2,1-2H3,(H,21,23)(H,24,25)/p+1/t17-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=66.406 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.466 g/mol | logS: -2.46887 | SlogP: -2.38086 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0289571 | Sterimol/B1: 2.40145 | Sterimol/B2: 3.26041 | Sterimol/B3: 3.66259 | |||
| Sterimol/B4: 9.37558 | Sterimol/L: 19.8429 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.718 | Positive charged surface: 496.764 | Negative charged surface: 193.953 | Volume: 366.125 | |||
| Hydrophobic surface: 539.173 | Hydrophilic surface: 151.545 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 2 | |||
| 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 | ||||
|
