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| SMILES: | O(CC)c1cc2C=C(CN(CCCN(C)C)C(=O)Nc3ccccc3)C(=O)Nc2cc1 |
| InChI: | InChI=1/C24H30N4O3/c1-4-31-21-11-12-22-18(16-21)15-19(23(29)26-22)17-28(14-8-13-27(2)3)24(30)25-20-9-6-5-7-10-20/h5-7,9-12,15-16H,4,8,13-14,17H2,1-3H3,(H,25,30)(H,26,29) |
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Potential Energy Epot(MMFF94)=67.0875 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.529 g/mol | logS: -4.43369 | SlogP: 3.9066 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0599385 | Sterimol/B1: 3.85572 | Sterimol/B2: 3.94912 | Sterimol/B3: 5.57907 | |||
| Sterimol/B4: 8.15992 | Sterimol/L: 20.7347 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.509 | Positive charged surface: 542.371 | Negative charged surface: 214.138 | Volume: 421.25 | |||
| Hydrophobic surface: 643.282 | Hydrophilic surface: 113.227 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
