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| SMILES: | O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)NCCCN(CC)c1cc(ccc1)C |
| InChI: | InChI=1/C23H27N3O3/c1-3-26(17-9-6-8-16(2)14-17)13-7-12-24-21(27)15-19-18-10-4-5-11-20(18)25-22(19)23(28)29/h4-6,8-11,14,25H,3,7,12-13,15H2,1-2H3,(H,24,27)(H,28,29)/p-1 |
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Potential Energy Epot(MMFF94)=35.9567 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.479 g/mol | logS: -4.9898 | SlogP: 2.41509 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0468636 | Sterimol/B1: 2.46271 | Sterimol/B2: 2.55873 | Sterimol/B3: 5.43764 | |||
| Sterimol/B4: 8.60922 | Sterimol/L: 20.5822 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.837 | Positive charged surface: 432.71 | Negative charged surface: 264.094 | Volume: 392.75 | |||
| Hydrophobic surface: 546.022 | Hydrophilic surface: 155.815 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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