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| SMILES: | O=C1N(c2c(cccc2)C12[NH+]1C(CC2C(=O)Nc2cc(cc(c2)C)C)CCC1)C |
| InChI: | InChI=1/C24H27N3O2/c1-15-11-16(2)13-17(12-15)25-22(28)20-14-18-7-6-10-27(18)24(20)19-8-4-5-9-21(19)26(3)23(24)29/h4-5,8-9,11-13,18,20H,6-7,10,14H2,1-3H3,(H,25,28)/p+1/t18-,20-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=79.5648 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.507 g/mol | logS: -5.08062 | SlogP: 2.49254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.184201 | Sterimol/B1: 3.30307 | Sterimol/B2: 3.91665 | Sterimol/B3: 5.72049 | |||
| Sterimol/B4: 7.61166 | Sterimol/L: 13.665 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.637 | Positive charged surface: 462.521 | Negative charged surface: 183.116 | Volume: 393 | |||
| Hydrophobic surface: 588.399 | Hydrophilic surface: 57.238 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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