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| SMILES: | O=C(NC(C)c1ccccc1)c1cc(NC(=O)CCCC)ccc1N1CCCC1 |
| InChI: | InChI=1/C24H31N3O2/c1-3-4-12-23(28)26-20-13-14-22(27-15-8-9-16-27)21(17-20)24(29)25-18(2)19-10-6-5-7-11-19/h5-7,10-11,13-14,17-18H,3-4,8-9,12,15-16H2,1-2H3,(H,25,29)(H,26,28)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=143.731 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.531 g/mol | logS: -5.54757 | SlogP: 5.002 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0665968 | Sterimol/B1: 3.06554 | Sterimol/B2: 3.8493 | Sterimol/B3: 4.517 | |||
| Sterimol/B4: 9.78419 | Sterimol/L: 17.9489 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.554 | Positive charged surface: 510.706 | Negative charged surface: 210.848 | Volume: 407.625 | |||
| Hydrophobic surface: 602.842 | Hydrophilic surface: 118.712 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.