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| SMILES: | OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)C(C)C)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C22H30N4O4/c1-13(2)19(23)21(28)26-9-7-14(8-10-26)20(27)25-18(22(29)30)11-15-12-24-17-6-4-3-5-16(15)17/h3-6,12-14,18-19,24H,7-11,23H2,1-2H3,(H,25,27)(H,29,30)/t18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=95.3611 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.506 g/mol | logS: -2.67577 | SlogP: 1.50167 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.099977 | Sterimol/B1: 3.53724 | Sterimol/B2: 4.8319 | Sterimol/B3: 5.32141 | |||
| Sterimol/B4: 7.4362 | Sterimol/L: 16.6492 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.664 | Positive charged surface: 443.531 | Negative charged surface: 216.358 | Volume: 398.875 | |||
| Hydrophobic surface: 400.991 | Hydrophilic surface: 261.673 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.