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| SMILES: | OC1C(NC(=O)C(NC)C(C)C)C=C(CC1O)C(=O)NC(Cc1ccccc1)C(=O)N |
| InChI: | InChI=1/C22H32N4O5/c1-12(2)18(24-3)22(31)25-15-10-14(11-17(27)19(15)28)21(30)26-16(20(23)29)9-13-7-5-4-6-8-13/h4-8,10,12,15-19,24,27-28H,9,11H2,1-3H3,(H2,23,29)(H,25,31)(H,26,30)/t15-,16-,17-,18+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=101.71 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.521 g/mol | logS: -2.68239 | SlogP: -1.02013 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.166164 | Sterimol/B1: 3.41024 | Sterimol/B2: 4.4666 | Sterimol/B3: 5.28846 | |||
| Sterimol/B4: 8.28673 | Sterimol/L: 16.857 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.558 | Positive charged surface: 493.561 | Negative charged surface: 237.997 | Volume: 418.25 | |||
| Hydrophobic surface: 440.235 | Hydrophilic surface: 291.323 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.