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| SMILES: | OC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)CCCNC(N)=N |
| InChI: | InChI=1/C17H25N5O4/c1-11(23)21-14(10-12-6-3-2-4-7-12)15(24)22-13(16(25)26)8-5-9-20-17(18)19/h2-4,6-7,13-14H,5,8-10H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=33.7694 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.418 g/mol | logS: -2.49233 | SlogP: -0.43356 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0972494 | Sterimol/B1: 2.89737 | Sterimol/B2: 3.187 | Sterimol/B3: 4.84706 | |||
| Sterimol/B4: 8.91149 | Sterimol/L: 16.1475 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.655 | Positive charged surface: 417.855 | Negative charged surface: 227.8 | Volume: 344.25 | |||
| Hydrophobic surface: 354.154 | Hydrophilic surface: 291.501 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 5 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.