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| SMILES: | O=C(NCc1ccccc1)C(NC(=O)C)CCCN(CCC)C(=O)NCC=C |
| InChI: | InChI=1/C21H32N4O3/c1-4-13-22-21(28)25(14-5-2)15-9-12-19(24-17(3)26)20(27)23-16-18-10-7-6-8-11-18/h4,6-8,10-11,19H,1,5,9,12-16H2,2-3H3,(H,22,28)(H,23,27)(H,24,26)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=35.0497 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.512 g/mol | logS: -3.04749 | SlogP: 2.4617 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.072403 | Sterimol/B1: 2.42578 | Sterimol/B2: 5.13516 | Sterimol/B3: 5.33061 | |||
| Sterimol/B4: 8.09837 | Sterimol/L: 18.8889 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.865 | Positive charged surface: 502.592 | Negative charged surface: 254.273 | Volume: 403.25 | |||
| Hydrophobic surface: 567.942 | Hydrophilic surface: 188.923 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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.