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| SMILES: | OC(=O)C(NC(=O)C(NC(=O)c1ccccc1)C)CCCNC(N)=N |
| InChI: | InChI=1/C16H23N5O4/c1-10(20-14(23)11-6-3-2-4-7-11)13(22)21-12(15(24)25)8-5-9-19-16(17)18/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,20,23)(H,21,22)(H,24,25)(H4,17,18,19)/t10-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=21.0206 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.391 g/mol | logS: -2.75071 | SlogP: -0.36243 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.062543 | Sterimol/B1: 2.16349 | Sterimol/B2: 5.39854 | Sterimol/B3: 6.0262 | |||
| Sterimol/B4: 6.77155 | Sterimol/L: 18.9321 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.686 | Positive charged surface: 411.034 | Negative charged surface: 231.651 | Volume: 329.125 | |||
| Hydrophobic surface: 327.273 | Hydrophilic surface: 315.413 | |||||
| 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.