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| SMILES: | O1C2C(OCC2n2nnc(c2)CN(Cc2ccccc2)C)C(NC(=O)C2CCCCC2)C1 |
| InChI: | InChI=1/C24H33N5O3/c1-28(12-17-8-4-2-5-9-17)13-19-14-29(27-26-19)21-16-32-22-20(15-31-23(21)22)25-24(30)18-10-6-3-7-11-18/h2,4-5,8-9,14,18,20-23H,3,6-7,10-13,15-16H2,1H3,(H,25,30)/t20-,21-,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=104.409 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 439.56 g/mol | logS: -3.63751 | SlogP: 2.9422 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0422975 | Sterimol/B1: 3.35548 | Sterimol/B2: 4.14651 | Sterimol/B3: 4.80198 | |||
| Sterimol/B4: 5.37239 | Sterimol/L: 23.3551 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 762.252 | Positive charged surface: 547.213 | Negative charged surface: 215.039 | Volume: 433.25 | |||
| Hydrophobic surface: 632.84 | Hydrophilic surface: 129.412 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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
