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| SMILES: | O(CC(O)CNCC1[NH+](CCC1)CC)c1cc(ccc1)C |
| InChI: | InChI=1/C17H28N2O2/c1-3-19-9-5-7-15(19)11-18-12-16(20)13-21-17-8-4-6-14(2)10-17/h4,6,8,10,15-16,18,20H,3,5,7,9,11-13H2,1-2H3/p+1/t15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.3876 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.431 g/mol | logS: -2.22667 | SlogP: 0.39152 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0197665 | Sterimol/B1: 2.5336 | Sterimol/B2: 2.8655 | Sterimol/B3: 3.45984 | |||
| Sterimol/B4: 6.53206 | Sterimol/L: 19.3817 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.55 | Positive charged surface: 464.063 | Negative charged surface: 150.487 | Volume: 322.25 | |||
| Hydrophobic surface: 520.575 | Hydrophilic surface: 93.975 | |||||
| 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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