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| SMILES: | O=C1N(CC(=O)NC2CCCc3c2cccc3)C(=O)NC1(CCC)CCC |
| InChI: | InChI=1/C21H29N3O3/c1-3-12-21(13-4-2)19(26)24(20(27)23-21)14-18(25)22-17-11-7-9-15-8-5-6-10-16(15)17/h5-6,8,10,17H,3-4,7,9,11-14H2,1-2H3,(H,22,25)(H,23,27)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=43.5838 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.481 g/mol | logS: -4.96422 | SlogP: 3.16647 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12689 | Sterimol/B1: 2.10601 | Sterimol/B2: 2.94106 | Sterimol/B3: 6.30627 | |||
| Sterimol/B4: 8.47658 | Sterimol/L: 16.8989 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.824 | Positive charged surface: 443.095 | Negative charged surface: 200.729 | Volume: 370.375 | |||
| Hydrophobic surface: 499.886 | Hydrophilic surface: 143.938 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.