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| SMILES: | O(C)c1cc(ccc1)C(CC(=O)NCCN1CCCC1)c1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C24H29N3O2/c1-29-19-8-6-7-18(15-19)21(22-17-26-23-10-3-2-9-20(22)23)16-24(28)25-11-14-27-12-4-5-13-27/h2-3,6-10,15,17,21,26H,4-5,11-14,16H2,1H3,(H,25,28)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=91.3114 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.515 g/mol | logS: -3.90741 | SlogP: 3.9105 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0757712 | Sterimol/B1: 2.44476 | Sterimol/B2: 3.04023 | Sterimol/B3: 5.45668 | |||
| Sterimol/B4: 10.1942 | Sterimol/L: 19.6059 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.849 | Positive charged surface: 524.919 | Negative charged surface: 189.235 | Volume: 399.5 | |||
| Hydrophobic surface: 632.318 | Hydrophilic surface: 84.531 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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
