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| SMILES: | O=C1N(CC(=O)NC(=O)Nc2ccc(cc2C)C)C(=O)NC12CCCCC2C |
| InChI: | InChI=1/C20H26N4O4/c1-12-7-8-15(13(2)10-12)21-18(27)22-16(25)11-24-17(26)20(23-19(24)28)9-5-4-6-14(20)3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,23,28)(H2,21,22,25,27)/t14-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=50.657 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.452 g/mol | logS: -4.56675 | SlogP: 2.45224 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0290423 | Sterimol/B1: 2.29672 | Sterimol/B2: 3.78441 | Sterimol/B3: 4.0626 | |||
| Sterimol/B4: 6.7894 | Sterimol/L: 19.5796 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.811 | Positive charged surface: 430.009 | Negative charged surface: 222.802 | Volume: 364.625 | |||
| Hydrophobic surface: 481.02 | Hydrophilic surface: 171.791 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.