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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)NC(CCC)C(=O)N |
| InChI: | InChI=1/C15H21N3O4/c1-2-6-12(14(16)20)18-13(19)9-17-15(21)22-10-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H2,16,20)(H,17,21)(H,18,19)/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=36.5012 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 307.35 g/mol | logS: -3.10316 | SlogP: 0.9494 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0416247 | Sterimol/B1: 2.51169 | Sterimol/B2: 3.36297 | Sterimol/B3: 4.03207 | |||
| Sterimol/B4: 7.39081 | Sterimol/L: 18.8761 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.915 | Positive charged surface: 392.768 | Negative charged surface: 209.147 | Volume: 296.5 | |||
| Hydrophobic surface: 370.285 | Hydrophilic surface: 231.63 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.