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| SMILES: | O(C)c1ccc(cc1)C(=O)NC1C2N(CC1)C(=O)C(NC2=O)Cc1c2c([nH]c1)ccc c2 |
| InChI: | InChI=1/C24H24N4O4/c1-32-16-8-6-14(7-9-16)22(29)26-19-10-11-28-21(19)23(30)27-20(24(28)31)12-15-13-25-18-5-3-2-4-17(15)18/h2-9,13,19-21,25H,10-12H2,1H3,(H,26,29)(H,27,30)/t19-,20+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=133.115 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.48 g/mol | logS: -4.43926 | SlogP: 1.61687 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0390255 | Sterimol/B1: 2.10561 | Sterimol/B2: 2.46335 | Sterimol/B3: 4.59283 | |||
| Sterimol/B4: 9.32425 | Sterimol/L: 20.3797 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.885 | Positive charged surface: 451.003 | Negative charged surface: 255.446 | Volume: 402.5 | |||
| Hydrophobic surface: 540.028 | Hydrophilic surface: 170.857 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.