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| SMILES: | S=C(NC1CC2N(C(C1)CCC2)Cc1ccc(cc1)C)NCc1ccccc1 |
| InChI: | InChI=1/C24H31N3S/c1-18-10-12-20(13-11-18)17-27-22-8-5-9-23(27)15-21(14-22)26-24(28)25-16-19-6-3-2-4-7-19/h2-4,6-7,10-13,21-23H,5,8-9,14-17H2,1H3,(H2,25,26,28)/t21-,22+,23- |
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Potential Energy Epot(MMFF94)=82.4018 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.599 g/mol | logS: -6.03511 | SlogP: 5.07762 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.065386 | Sterimol/B1: 2.31104 | Sterimol/B2: 3.72213 | Sterimol/B3: 5.0249 | |||
| Sterimol/B4: 8.90857 | Sterimol/L: 20.339 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.521 | Positive charged surface: 448.039 | Negative charged surface: 250.482 | Volume: 405.875 | |||
| Hydrophobic surface: 606.086 | Hydrophilic surface: 92.435 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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