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| SMILES: | O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NN |
| InChI: | InChI=1/C18H26N4O4/c1-12(2)15(17(24)21-19)20-16(23)14-9-6-10-22(14)18(25)26-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11,19H2,1-2H3,(H,20,23)(H,21,24)/t14-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=95.8854 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.43 g/mol | logS: -3.21603 | SlogP: 1.1847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0920059 | Sterimol/B1: 3.8697 | Sterimol/B2: 4.24901 | Sterimol/B3: 4.73169 | |||
| Sterimol/B4: 6.58743 | Sterimol/L: 18.0561 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.141 | Positive charged surface: 443.032 | Negative charged surface: 212.108 | Volume: 349.625 | |||
| Hydrophobic surface: 443.703 | Hydrophilic surface: 211.438 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.