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| SMILES: | s1cccc1C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)c1ccc(N(C)C)cc1 |
| InChI: | InChI=1/C24H29N5O4S/c1-27(2)17-9-7-16(8-10-17)23(32)28-12-13-29(24(33)20-6-4-14-34-20)19(15-28)22(31)26-18-5-3-11-25-21(18)30/h4,6-10,14,18-19H,3,5,11-13,15H2,1-2H3,(H,25,30)(H,26,31)/t18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=231.806 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 483.593 g/mol | logS: -4.03994 | SlogP: 1.1757 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0607563 | Sterimol/B1: 2.45238 | Sterimol/B2: 4.63558 | Sterimol/B3: 6.10745 | |||
| Sterimol/B4: 8.27853 | Sterimol/L: 18.4906 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.962 | Positive charged surface: 537.281 | Negative charged surface: 216.682 | Volume: 439.625 | |||
| Hydrophobic surface: 625.682 | Hydrophilic surface: 128.28 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.