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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NCC(=O)N |
| InChI: | InChI=1/C16H24N4O4/c17-9-5-4-8-13(15(22)19-10-14(18)21)20-16(23)24-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,17H2,(H2,18,21)(H,19,22)(H,20,23)/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=36.4642 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.392 g/mol | logS: -2.35563 | SlogP: 0.2783 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0455076 | Sterimol/B1: 2.47613 | Sterimol/B2: 4.21959 | Sterimol/B3: 6.12065 | |||
| Sterimol/B4: 8.36695 | Sterimol/L: 17.6638 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.095 | Positive charged surface: 452.601 | Negative charged surface: 206.494 | Volume: 326.375 | |||
| Hydrophobic surface: 388.683 | Hydrophilic surface: 270.412 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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
