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| SMILES: | O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCC[NH+]1CC[NH+](CC1)CC) c1cccnc1 |
| InChI: | InChI=1/C27H37N5O4/c1-5-31-12-14-32(15-13-31)11-7-10-29-26(33)24-20-16-22(35-3)23(36-4)17-21(20)27(34)30(2)25(24)19-8-6-9-28-18-19/h6,8-9,16-18,24-25H,5,7,10-15H2,1-4H3,(H,29,33)/p+2/t24-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=154.093 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 497.64 g/mol | logS: -2.69136 | SlogP: -0.5856 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0841978 | Sterimol/B1: 3.40047 | Sterimol/B2: 5.91828 | Sterimol/B3: 6.46049 | |||
| Sterimol/B4: 8.18751 | Sterimol/L: 19.4505 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 847.869 | Positive charged surface: 713.636 | Negative charged surface: 134.233 | Volume: 502.25 | |||
| Hydrophobic surface: 685.635 | Hydrophilic surface: 162.234 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| 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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