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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)=82.793 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: 0.0968136 | Sterimol/B1: 2.53513 | Sterimol/B2: 4.15018 | Sterimol/B3: 5.00681 | |||
| Sterimol/B4: 10.3621 | Sterimol/L: 19.5526 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.376 | Positive charged surface: 495.857 | Negative charged surface: 258.494 | Volume: 466.5 | |||
| Hydrophobic surface: 554.117 | Hydrophilic surface: 203.259 | |||||
| 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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