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| SMILES: | O=C1N(CC(=O)NC2CCCc3c2cccc3)C(=O)NC12CCCCCCC2 |
| InChI: | InChI=1/C22H29N3O3/c26-19(23-18-12-8-10-16-9-4-5-11-17(16)18)15-25-20(27)22(24-21(25)28)13-6-2-1-3-7-14-22/h4-5,9,11,18H,1-3,6-8,10,12-15H2,(H,23,26)(H,24,28)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=116.659 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.492 g/mol | logS: -5.3774 | SlogP: 3.31057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.070468 | Sterimol/B1: 2.55442 | Sterimol/B2: 3.81232 | Sterimol/B3: 4.5714 | |||
| Sterimol/B4: 8.81807 | Sterimol/L: 16.5868 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.72 | Positive charged surface: 430.925 | Negative charged surface: 199.795 | Volume: 368.5 | |||
| Hydrophobic surface: 518.383 | Hydrophilic surface: 112.337 | |||||
| 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.