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| SMILES: | O(C(=O)C(NC(=O)C(NC(=O)C([NH3+])Cc1ccccc1)Cc1c2c([nH]c1)cccc 2)C(C)C)C |
| InChI: | InChI=1/C26H32N4O4/c1-16(2)23(26(33)34-3)30-25(32)22(14-18-15-28-21-12-8-7-11-19(18)21)29-24(31)20(27)13-17-9-5-4-6-10-17/h4-12,15-16,20,22-23,28H,13-14,27H2,1-3H3,(H,29,31)(H,30,32)/p+1/t20-,22-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=83.618 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.574 g/mol | logS: -4.69021 | SlogP: 1.36214 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138302 | Sterimol/B1: 2.59673 | Sterimol/B2: 4.87221 | Sterimol/B3: 6.65987 | |||
| Sterimol/B4: 9.19723 | Sterimol/L: 17.9923 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 799.566 | Positive charged surface: 528.698 | Negative charged surface: 267.914 | Volume: 470.375 | |||
| Hydrophobic surface: 598.083 | Hydrophilic surface: 201.483 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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