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| SMILES: | O1CCC2(O)c3c(NC12C1[NH+]2CC(C(C1)CC2)CC)cccc3 |
| InChI: | InChI=1/C19H26N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h3-6,13-14,17,20,22H,2,7-12H2,1H3/p+1/t13-,14-,17-,18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=94.4421 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.437 g/mol | logS: -3.22022 | SlogP: 1.4311 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.180306 | Sterimol/B1: 2.4758 | Sterimol/B2: 3.07862 | Sterimol/B3: 4.53309 | |||
| Sterimol/B4: 7.41529 | Sterimol/L: 14.2081 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 531.867 | Positive charged surface: 412.229 | Negative charged surface: 119.639 | Volume: 319 | |||
| Hydrophobic surface: 456.037 | Hydrophilic surface: 75.83 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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