 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S=C(NC12CC3CC(C1)CC(C2)C3)NCCCn1ccnc1 |
| InChI: | InChI=1/C17H26N4S/c22-16(19-2-1-4-21-5-3-18-12-21)20-17-9-13-6-14(10-17)8-15(7-13)11-17/h3,5,12-15H,1-2,4,6-11H2,(H2,19,20,22)/t13-,14+,15-,17- |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=84.4056 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.489 g/mol | logS: -4.14179 | SlogP: 2.9725 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0636196 | Sterimol/B1: 3.12417 | Sterimol/B2: 3.8659 | Sterimol/B3: 4.00427 | |||
| Sterimol/B4: 4.66396 | Sterimol/L: 17.9006 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.895 | Positive charged surface: 448.634 | Negative charged surface: 119.261 | Volume: 315.125 | |||
| Hydrophobic surface: 457.961 | Hydrophilic surface: 109.934 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
