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| SMILES: | O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCCN(C)C1CCCCC1 |
| InChI: | InChI=1/C23H31N3O2/c1-25(20-12-6-3-7-13-20)16-9-15-24-22(27)18-26-17-8-14-21(26)23(28)19-10-4-2-5-11-19/h2,4-5,8,10-11,14,17,20H,3,6-7,9,12-13,15-16,18H2,1H3,(H,24,27) |
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Potential Energy Epot(MMFF94)=79.0745 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.52 g/mol | logS: -3.69121 | SlogP: 3.7563 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0504167 | Sterimol/B1: 2.11695 | Sterimol/B2: 5.36231 | Sterimol/B3: 5.67857 | |||
| Sterimol/B4: 5.99135 | Sterimol/L: 19.8878 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.443 | Positive charged surface: 493.787 | Negative charged surface: 207.655 | Volume: 396.75 | |||
| Hydrophobic surface: 618.276 | Hydrophilic surface: 83.167 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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
