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| SMILES: | O(C)c1ccccc1C([NH+]1CCCC1)CNC(=O)C(NC(=O)N)Cc1ccccc1 |
| InChI: | InChI=1/C23H30N4O3/c1-30-21-12-6-5-11-18(21)20(27-13-7-8-14-27)16-25-22(28)19(26-23(24)29)15-17-9-3-2-4-10-17/h2-6,9-12,19-20H,7-8,13-16H2,1H3,(H,25,28)(H3,24,26,29)/p+1/t19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=37.2446 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.526 g/mol | logS: -3.95642 | SlogP: 0.90627 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.144789 | Sterimol/B1: 2.20232 | Sterimol/B2: 4.02479 | Sterimol/B3: 6.91495 | |||
| Sterimol/B4: 8.44581 | Sterimol/L: 18.5735 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.404 | Positive charged surface: 517.557 | Negative charged surface: 197.847 | Volume: 416 | |||
| Hydrophobic surface: 584.338 | Hydrophilic surface: 131.066 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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Ions/Tautomers related molecules
