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| SMILES: | O=C(N(CC(=O)NCCC(C)C)C1CCCCC1)CCC(=O)Nc1ncccc1 |
| InChI: | InChI=1/C22H34N4O3/c1-17(2)13-15-24-21(28)16-26(18-8-4-3-5-9-18)22(29)12-11-20(27)25-19-10-6-7-14-23-19/h6-7,10,14,17-18H,3-5,8-9,11-13,15-16H2,1-2H3,(H,24,28)(H,23,25,27) |
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Potential Energy Epot(MMFF94)=61.6854 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.539 g/mol | logS: -3.67364 | SlogP: 3.1239 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0505509 | Sterimol/B1: 2.15837 | Sterimol/B2: 3.12326 | Sterimol/B3: 4.92717 | |||
| Sterimol/B4: 10.2161 | Sterimol/L: 21.9315 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.8 | Positive charged surface: 559.213 | Negative charged surface: 191.586 | Volume: 412.375 | |||
| Hydrophobic surface: 586.14 | Hydrophilic surface: 164.66 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.