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| SMILES: | O(C)c1cc2C3[NH+](CC(CC)C(C3)CC3[NH2+]CCc4c3[nH]c3c4cc(OC)cc3 )CCc2cc1OC |
| InChI: | InChI=1/C30H39N3O3/c1-5-18-17-33-11-9-19-14-28(35-3)29(36-4)16-23(19)27(33)13-20(18)12-26-30-22(8-10-31-26)24-15-21(34-2)6-7-25(24)32-30/h6-7,14-16,18,20,26-27,31-32H,5,8-13,17H2,1-4H3/p+2/t18-,20-,26+,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=119.583 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 491.676 g/mol | logS: -5.25156 | SlogP: 3.16374 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105782 | Sterimol/B1: 2.27292 | Sterimol/B2: 4.53757 | Sterimol/B3: 5.76563 | |||
| Sterimol/B4: 12.4534 | Sterimol/L: 21.7434 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 829.956 | Positive charged surface: 686.837 | Negative charged surface: 138.226 | Volume: 505.875 | |||
| Hydrophobic surface: 722.765 | Hydrophilic surface: 107.191 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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