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| SMILES: | O(Cc1ccccc1)C(=O)NC(=O)CNC(=O)C(NC(=O)C1[NH2+]CCC1)CC(C)C |
| InChI: | InChI=1/C21H30N4O5/c1-14(2)11-17(24-20(28)16-9-6-10-22-16)19(27)23-12-18(26)25-21(29)30-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17,22H,6,9-13H2,1-2H3,(H,23,27)(H,24,28)(H,25,26,29)/p+1/t16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=42.1298 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.502 g/mol | logS: -4.19463 | SlogP: 0.0787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0366577 | Sterimol/B1: 2.0965 | Sterimol/B2: 2.82461 | Sterimol/B3: 4.77719 | |||
| Sterimol/B4: 10.2225 | Sterimol/L: 21.9081 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 779.353 | Positive charged surface: 540.402 | Negative charged surface: 238.951 | Volume: 413.125 | |||
| Hydrophobic surface: 529.034 | Hydrophilic surface: 250.319 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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