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| SMILES: | O=C1Nc2c(cccc2)C12[NH+]1C(CC2C(=O)NCCC)CCC1 |
| InChI: | InChI=1/C18H23N3O2/c1-2-9-19-16(22)14-11-12-6-5-10-21(12)18(14)13-7-3-4-8-15(13)20-17(18)23/h3-4,7-8,12,14H,2,5-6,9-11H2,1H3,(H,19,22)(H,20,23)/p+1/t12-,14-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=45.3733 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.409 g/mol | logS: -2.94389 | SlogP: 0.7389 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.282027 | Sterimol/B1: 2.901 | Sterimol/B2: 3.92571 | Sterimol/B3: 4.49672 | |||
| Sterimol/B4: 7.93484 | Sterimol/L: 12.624 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 531.583 | Positive charged surface: 393.663 | Negative charged surface: 137.92 | Volume: 315.875 | |||
| Hydrophobic surface: 403.043 | Hydrophilic surface: 128.54 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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