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| SMILES: | O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NCCC[NH+]1CC(CC(C1)C)C |
| InChI: | InChI=1/C27H34N4O2/c1-19-15-20(2)18-31(17-19)14-8-13-28-27(32)23-16-29-26(22-10-5-4-9-21(22)23)30-24-11-6-7-12-25(24)33-3/h4-7,9-12,16,19-20H,8,13-15,17-18H2,1-3H3,(H,28,32)(H,29,30)/p+1/t19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=90.7207 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.603 g/mol | logS: -5.36567 | SlogP: 3.6677 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.050553 | Sterimol/B1: 2.01628 | Sterimol/B2: 4.88171 | Sterimol/B3: 6.91929 | |||
| Sterimol/B4: 8.30254 | Sterimol/L: 21.6912 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 808.156 | Positive charged surface: 596.359 | Negative charged surface: 201.691 | Volume: 466 | |||
| Hydrophobic surface: 696.365 | Hydrophilic surface: 111.791 | |||||
| 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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