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| SMILES: | O=C(NC(C(=O)Nc1ccc(cc1)CC)C)C1CCN(CC1)C(=O)C([NH3+])CC(C)C |
| InChI: | InChI=1/C23H36N4O3/c1-5-17-6-8-19(9-7-17)26-21(28)16(4)25-22(29)18-10-12-27(13-11-18)23(30)20(24)14-15(2)3/h6-9,15-16,18,20H,5,10-14,24H2,1-4H3,(H,25,29)(H,26,28)/p+1/t16-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.1006 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.574 g/mol | logS: -4.67772 | SlogP: 1.58737 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0449091 | Sterimol/B1: 3.04967 | Sterimol/B2: 3.92751 | Sterimol/B3: 5.68872 | |||
| Sterimol/B4: 6.47446 | Sterimol/L: 22.6393 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.047 | Positive charged surface: 550.567 | Negative charged surface: 214.48 | Volume: 437.375 | |||
| Hydrophobic surface: 539.385 | Hydrophilic surface: 225.662 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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