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| SMILES: | Oc1ccc2c(cccc2)c1\C=N\NC(=O)C1[NH+](CCCC1)C |
| InChI: | InChI=1/C18H21N3O2/c1-21-11-5-4-8-16(21)18(23)20-19-12-15-14-7-3-2-6-13(14)9-10-17(15)22/h2-3,6-7,9-10,12,16,22H,4-5,8,11H2,1H3,(H,20,23)/p+1/b19-12+/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=78.2408 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.393 g/mol | logS: -3.91383 | SlogP: 1.0627 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0484747 | Sterimol/B1: 2.2898 | Sterimol/B2: 3.46022 | Sterimol/B3: 5.35823 | |||
| Sterimol/B4: 6.3342 | Sterimol/L: 17.378 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.942 | Positive charged surface: 396.839 | Negative charged surface: 172.534 | Volume: 310 | |||
| Hydrophobic surface: 458.306 | Hydrophilic surface: 121.636 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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