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| SMILES: | O(CCCNC(=O)c1cc(NC(=O)C2CCC2)ccc1N1CCc2c(C1)cccc2)C |
| InChI: | InChI=1/C25H31N3O3/c1-31-15-5-13-26-25(30)22-16-21(27-24(29)19-8-4-9-19)10-11-23(22)28-14-12-18-6-2-3-7-20(18)17-28/h2-3,6-7,10-11,16,19H,4-5,8-9,12-15,17H2,1H3,(H,26,30)(H,27,29) |
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Potential Energy Epot(MMFF94)=161.741 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.541 g/mol | logS: -4.78077 | SlogP: 4.02057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0743344 | Sterimol/B1: 2.41904 | Sterimol/B2: 4.13201 | Sterimol/B3: 4.15782 | |||
| Sterimol/B4: 14.1197 | Sterimol/L: 18.252 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.502 | Positive charged surface: 440.685 | Negative charged surface: 155.063 | Volume: 424 | |||
| Hydrophobic surface: 686.72 | Hydrophilic surface: 77.782 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.