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| SMILES: | O=C(C(=O)NCCCn1ccnc1)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2 |
| InChI: | InChI=1/C22H27N5O3/c1-3-26(4-2)20(28)15-27-14-18(17-8-5-6-9-19(17)27)21(29)22(30)24-10-7-12-25-13-11-23-16-25/h5-6,8-9,11,13-14,16H,3-4,7,10,12,15H2,1-2H3,(H,24,30) |
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Potential Energy Epot(MMFF94)=71.8939 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.49 g/mol | logS: -3.26161 | SlogP: 2.6282 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0431733 | Sterimol/B1: 2.24938 | Sterimol/B2: 2.44044 | Sterimol/B3: 5.7142 | |||
| Sterimol/B4: 10.7372 | Sterimol/L: 21.3912 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.464 | Positive charged surface: 500.498 | Negative charged surface: 223.39 | Volume: 407.125 | |||
| Hydrophobic surface: 545.181 | Hydrophilic surface: 184.283 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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 | ||||
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Ions/Tautomers related molecules: no related molecules available.