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| SMILES: | s1c2c(nc1C1N(CCC1)CN1C(=O)C3(NC1=O)CCC(CC3)C)cccc2 |
| InChI: | InChI=1/C21H26N4O2S/c1-14-8-10-21(11-9-14)19(26)25(20(27)23-21)13-24-12-4-6-16(24)18-22-15-5-2-3-7-17(15)28-18/h2-3,5,7,14,16H,4,6,8-13H2,1H3,(H,23,27)/t14-,16-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=93.7944 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.531 g/mol | logS: -4.46145 | SlogP: 3.9869 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.07618 | Sterimol/B1: 3.83101 | Sterimol/B2: 4.12272 | Sterimol/B3: 4.75346 | |||
| Sterimol/B4: 7.1698 | Sterimol/L: 16.9877 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.979 | Positive charged surface: 420.34 | Negative charged surface: 221.639 | Volume: 371 | |||
| Hydrophobic surface: 521.899 | Hydrophilic surface: 120.08 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: no related molecules available.