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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C1N(CCC1)C(=O)C([NH3+])CCCC[NH3+])C(=O)[ O-] |
| InChI: | InChI=1/C20H30N4O5/c21-10-2-1-4-15(22)19(27)24-11-3-5-17(24)18(26)23-16(20(28)29)12-13-6-8-14(25)9-7-13/h6-9,15-17,25H,1-5,10-12,21-22H2,(H,23,26)(H,28,29)/p+1/t15-,16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=75.1373 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.491 g/mol | logS: -2.04503 | SlogP: -2.81693 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.289071 | Sterimol/B1: 2.59487 | Sterimol/B2: 3.79325 | Sterimol/B3: 6.43448 | |||
| Sterimol/B4: 9.03557 | Sterimol/L: 15.7802 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.011 | Positive charged surface: 478.401 | Negative charged surface: 158.61 | Volume: 395.5 | |||
| Hydrophobic surface: 373.062 | Hydrophilic surface: 263.949 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 3 | ||||||
| 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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