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| SMILES: | O(C)c1cc(ccc1OC)CCNC(=O)C1CCCN(C1)c1ncccn1 |
| InChI: | InChI=1/C20H26N4O3/c1-26-17-7-6-15(13-18(17)27-2)8-11-21-19(25)16-5-3-12-24(14-16)20-22-9-4-10-23-20/h4,6-7,9-10,13,16H,3,5,8,11-12,14H2,1-2H3,(H,21,25)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.7354 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.453 g/mol | logS: -3.22845 | SlogP: 2.06907 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0458408 | Sterimol/B1: 3.25823 | Sterimol/B2: 4.13399 | Sterimol/B3: 4.33474 | |||
| Sterimol/B4: 6.53373 | Sterimol/L: 20.2325 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.069 | Positive charged surface: 556.255 | Negative charged surface: 132.814 | Volume: 364.5 | |||
| Hydrophobic surface: 601.258 | Hydrophilic surface: 87.811 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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 | ||||
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Ions/Tautomers related molecules: no related molecules available.