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| SMILES: | O1C2C(CC3C(C2)(CCCC3=C)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/h5,7,9,13,20,22-25H,2,6,8,10-12,14-17H2,1,3-4H3/p+1/t20-,22+,23+,24-,25+,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=121.562 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.621 g/mol | logS: -5.93336 | SlogP: 3.40262 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.055199 | Sterimol/B1: 2.35897 | Sterimol/B2: 4.26419 | Sterimol/B3: 5.43347 | |||
| Sterimol/B4: 5.87107 | Sterimol/L: 20.9523 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.114 | Positive charged surface: 526.717 | Negative charged surface: 190.396 | Volume: 447.25 | |||
| Hydrophobic surface: 596.639 | Hydrophilic surface: 120.475 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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