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| SMILES: | O(CC[NH+]1CCCC1)c1cc2CCC3C4C\C(=C\c5ccc(N(C)C)cc5)\C(O)C4(CC C3c2cc1)C |
| InChI: | InChI=1/C33H44N2O2/c1-33-15-14-29-28-13-11-27(37-19-18-35-16-4-5-17-35)21-24(28)8-12-30(29)31(33)22-25(32(33)36)20-23-6-9-26(10-7-23)34(2)3/h6-7,9-11,13,20-21,29-32,36H,4-5,8,12,14-19,22H2,1-3H3/p+1/b25-20+/t29-,30-,31+,32+,33+/m1/s1 |
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Potential Energy Epot(MMFF94)=129.783 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 501.735 g/mol | logS: -6.7457 | SlogP: 4.72057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0409333 | Sterimol/B1: 2.1106 | Sterimol/B2: 3.77522 | Sterimol/B3: 5.85525 | |||
| Sterimol/B4: 9.53601 | Sterimol/L: 22.923 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 872.63 | Positive charged surface: 701.134 | Negative charged surface: 171.496 | Volume: 533.875 | |||
| Hydrophobic surface: 793.313 | Hydrophilic surface: 79.317 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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