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| SMILES: | O1CC[NH+](CC1)CCCNC(=O)/C(/NC(=O)c1ccccc1)=C/C(O\C=C/C)=C |
| InChI: | InChI=1/C22H29N3O4/c1-3-14-29-18(2)17-20(24-21(26)19-8-5-4-6-9-19)22(27)23-10-7-11-25-12-15-28-16-13-25/h3-6,8-9,14,17H,2,7,10-13,15-16H2,1H3,(H,23,27)(H,24,26)/p+1/b14-3-,20-17- |
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Potential Energy Epot(MMFF94)=78.6944 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.499 g/mol | logS: -3.41274 | SlogP: 0.7856 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0646723 | Sterimol/B1: 3.76069 | Sterimol/B2: 4.71262 | Sterimol/B3: 6.15836 | |||
| Sterimol/B4: 7.09954 | Sterimol/L: 18.5611 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.688 | Positive charged surface: 504.577 | Negative charged surface: 203.111 | Volume: 408.125 | |||
| Hydrophobic surface: 564.518 | Hydrophilic surface: 143.17 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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