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| SMILES: | OCC1N(CCC1)C(=O)C(NC(=O)C(CCCCC)CC(=O)NO)C(C)C |
| InChI: | InChI=1/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.8337 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.505 g/mol | logS: -3.01872 | SlogP: 1.2025 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0707234 | Sterimol/B1: 3.18243 | Sterimol/B2: 4.40938 | Sterimol/B3: 5.67367 | |||
| Sterimol/B4: 6.51826 | Sterimol/L: 19.2207 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.146 | Positive charged surface: 519.401 | Negative charged surface: 173.746 | Volume: 383.25 | |||
| Hydrophobic surface: 464.948 | Hydrophilic surface: 228.198 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.