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| SMILES: | O(C)c1ccc(cc1)CC1NC(=O)C2N(CCC(NC(=O)c3nccnc3)C2)C1=O |
| InChI: | InChI=1/C21H23N5O4/c1-30-15-4-2-13(3-5-15)10-16-21(29)26-9-6-14(11-18(26)20(28)25-16)24-19(27)17-12-22-7-8-23-17/h2-5,7-8,12,14,16,18H,6,9-11H2,1H3,(H,24,27)(H,25,28)/t14-,16-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=144.83 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.446 g/mol | logS: -1.98777 | SlogP: 0.31567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0405845 | Sterimol/B1: 2.38929 | Sterimol/B2: 2.76434 | Sterimol/B3: 4.62514 | |||
| Sterimol/B4: 6.76961 | Sterimol/L: 22.2675 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.948 | Positive charged surface: 497.883 | Negative charged surface: 183.065 | Volume: 374.875 | |||
| Hydrophobic surface: 512.917 | Hydrophilic surface: 168.031 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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.