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| SMILES: | O=C1c2c(C(=O)c3c1cccc3)c(NCCNC(=O)C([NH3+])CCCC[NH3+])ccc2NC CNC(=O)C([NH3+])CCCC[NH3+] |
| InChI: | InChI=1/C30H44N8O4/c31-13-5-3-9-21(33)29(41)37-17-15-35-23-11-12-24(36-16-18-38-30(42)22(34)10-4-6-14-32)26-25(23)27(39)19-7-1-2-8-20(19)28(26)40/h1-2,7-8,11-12,21-22,35-36H,3-6,9-10,13-18,31-34H2,(H,37,41)(H,38,42)/p+4/t21-,22+ |
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Potential Energy Epot(MMFF94)=136.688 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 584.766 g/mol | logS: -3.70156 | SlogP: -2.4364 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0165364 | Sterimol/B1: 2.42778 | Sterimol/B2: 3.53853 | Sterimol/B3: 3.82574 | |||
| Sterimol/B4: 12.806 | Sterimol/L: 31.251 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1059.63 | Positive charged surface: 863.19 | Negative charged surface: 196.443 | Volume: 584.875 | |||
| Hydrophobic surface: 627.658 | Hydrophilic surface: 431.972 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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