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| SMILES: | O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCC[NH+]1CCC(CC1)C)c1ccc nc1 |
| InChI: | InChI=1/C27H36N4O4/c1-18-8-13-31(14-9-18)12-6-11-29-26(32)24-20-15-22(34-3)23(35-4)16-21(20)27(33)30(2)25(24)19-7-5-10-28-17-19/h5,7,10,15-18,24-25H,6,8-9,11-14H2,1-4H3,(H,29,32)/p+1/t24-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=91.1101 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 481.617 g/mol | logS: -3.61118 | SlogP: 1.9259 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116438 | Sterimol/B1: 4.39822 | Sterimol/B2: 5.72198 | Sterimol/B3: 5.76273 | |||
| Sterimol/B4: 6.71943 | Sterimol/L: 20.3635 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 828.355 | Positive charged surface: 680.033 | Negative charged surface: 148.322 | Volume: 486.5 | |||
| Hydrophobic surface: 694.517 | Hydrophilic surface: 133.838 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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