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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC)C(=O)N |
| InChI: | InChI=1/C23H29N3O4/c1-2-3-14-19(21(24)27)25-22(28)20(15-17-10-6-4-7-11-17)26-23(29)30-16-18-12-8-5-9-13-18/h4-13,19-20H,2-3,14-16H2,1H3,(H2,24,27)(H,25,28)(H,26,29)/t19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=75.3364 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.502 g/mol | logS: -5.44775 | SlogP: 2.95077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0761344 | Sterimol/B1: 2.43947 | Sterimol/B2: 4.62194 | Sterimol/B3: 6.28995 | |||
| Sterimol/B4: 7.61257 | Sterimol/L: 19.1525 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.087 | Positive charged surface: 461.256 | Negative charged surface: 265.831 | Volume: 409.125 | |||
| Hydrophobic surface: 533.759 | Hydrophilic surface: 193.328 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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: no related molecules available.