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| SMILES: | O(CC(O)CNCC1[NH+](CCC1)CC)c1cc(ccc1)CC |
| InChI: | InChI=1/C18H30N2O2/c1-3-15-7-5-9-18(11-15)22-14-17(21)13-19-12-16-8-6-10-20(16)4-2/h5,7,9,11,16-17,19,21H,3-4,6,8,10,12-14H2,1-2H3/p+1/t16-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.2633 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 307.458 g/mol | logS: -2.74189 | SlogP: 0.64547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0399298 | Sterimol/B1: 2.3977 | Sterimol/B2: 4.08756 | Sterimol/B3: 4.70534 | |||
| Sterimol/B4: 5.97918 | Sterimol/L: 18.4199 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.261 | Positive charged surface: 476.129 | Negative charged surface: 155.132 | Volume: 338.125 | |||
| Hydrophobic surface: 535.651 | Hydrophilic surface: 95.61 | |||||
| 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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