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| SMILES: | O1C2C(CC=3C(C2)(CCCC=3C)C)C(C[NH+]2CC(N(CC2)c2cc(ccc2)C)C)C1 =O |
| InChI: | InChI=1/C27H38N2O2/c1-18-7-5-9-21(13-18)29-12-11-28(16-20(29)3)17-23-22-14-24-19(2)8-6-10-27(24,4)15-25(22)31-26(23)30/h5,7,9,13,20,22-23,25H,6,8,10-12,14-17H2,1-4H3/p+1/t20-,22+,23+,25+,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=113.31 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.621 g/mol | logS: -5.25027 | SlogP: 3.54672 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.053347 | Sterimol/B1: 2.94346 | Sterimol/B2: 2.97255 | Sterimol/B3: 5.50498 | |||
| Sterimol/B4: 6.25192 | Sterimol/L: 20.9022 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.581 | Positive charged surface: 544.093 | Negative charged surface: 178.488 | Volume: 448.75 | |||
| Hydrophobic surface: 631.634 | Hydrophilic surface: 90.947 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | 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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