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| SMILES: | O(CC(O)Cn1c2c(nc1NC1CCCCC1)N(C)C(=O)NC2=O)c1ccccc1C |
| InChI: | InChI=1/C22H29N5O4/c1-14-8-6-7-11-17(14)31-13-16(28)12-27-18-19(26(2)22(30)25-20(18)29)24-21(27)23-15-9-4-3-5-10-15/h6-8,11,15-16,28H,3-5,9-10,12-13H2,1-2H3,(H,23,24)(H,25,29,30)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=21.0406 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.505 g/mol | logS: -4.46631 | SlogP: 2.94202 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.084553 | Sterimol/B1: 2.11824 | Sterimol/B2: 5.8605 | Sterimol/B3: 6.62692 | |||
| Sterimol/B4: 8.06304 | Sterimol/L: 17.7441 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.71 | Positive charged surface: 514.109 | Negative charged surface: 203.601 | Volume: 407.125 | |||
| Hydrophobic surface: 561.305 | Hydrophilic surface: 156.405 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.