 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(=O)C(NC(=O)C1N(CCC1)CC(N)CCCCN)CCCN=C(N)N |
| InChI: | InChI=1/C17H35N7O3/c18-8-2-1-5-12(19)11-24-10-4-7-14(24)15(25)23-13(16(26)27)6-3-9-22-17(20)21/h12-14H,1-11,18-19H2,(H,23,25)(H,26,27)(H4,20,21,22)/t12-,13-,14-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=48.6983 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.513 g/mol | logS: -0.92133 | SlogP: -1.4699 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101793 | Sterimol/B1: 2.25297 | Sterimol/B2: 2.47856 | Sterimol/B3: 6.86292 | |||
| Sterimol/B4: 10.37 | Sterimol/L: 18.6939 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.021 | Positive charged surface: 588.01 | Negative charged surface: 143.011 | Volume: 385.375 | |||
| Hydrophobic surface: 373.93 | Hydrophilic surface: 357.091 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules
