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| SMILES: | OC(=O)C1C2CC(CC2)C1C(=O)NCCCn1ccnc1 |
| InChI: | InChI=1/C15H21N3O3/c19-14(17-4-1-6-18-7-5-16-9-18)12-10-2-3-11(8-10)13(12)15(20)21/h5,7,9-13H,1-4,6,8H2,(H,17,19)(H,20,21)/t10-,11+,12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=36.3203 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 291.351 g/mol | logS: -1.76225 | SlogP: 1.4027 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0679384 | Sterimol/B1: 2.48183 | Sterimol/B2: 3.97505 | Sterimol/B3: 4.45715 | |||
| Sterimol/B4: 5.84349 | Sterimol/L: 16.0397 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 540.671 | Positive charged surface: 404.915 | Negative charged surface: 135.756 | Volume: 280.25 | |||
| Hydrophobic surface: 387.54 | Hydrophilic surface: 153.131 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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
