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| SMILES: | O(C)c1cc2NC(=O)C(=Cc2cc1)CN(CCCO)C(=O)Nc1ccccc1 |
| InChI: | InChI=1/C21H23N3O4/c1-28-18-9-8-15-12-16(20(26)23-19(15)13-18)14-24(10-5-11-25)21(27)22-17-6-3-2-4-7-17/h2-4,6-9,12-13,25H,5,10-11,14H2,1H3,(H,22,27)(H,23,26) |
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Potential Energy Epot(MMFF94)=60.9563 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.432 g/mol | logS: -4.00605 | SlogP: 2.9472 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0808852 | Sterimol/B1: 3.17056 | Sterimol/B2: 4.73834 | Sterimol/B3: 5.93302 | |||
| Sterimol/B4: 7.29427 | Sterimol/L: 16.8588 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.333 | Positive charged surface: 452.223 | Negative charged surface: 210.11 | Volume: 364.375 | |||
| Hydrophobic surface: 518.233 | Hydrophilic surface: 144.1 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: no related molecules available.