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| SMILES: | s1c2cc(n(c2cc1)Cc1ccccc1)C(=O)NCCCN1CCC(CC1)C |
| InChI: | InChI=1/C23H29N3OS/c1-18-8-13-25(14-9-18)12-5-11-24-23(27)21-16-22-20(10-15-28-22)26(21)17-19-6-3-2-4-7-19/h2-4,6-7,10,15-16,18H,5,8-9,11-14,17H2,1H3,(H,24,27) |
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Potential Energy Epot(MMFF94)=44.7021 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.571 g/mol | logS: -4.62732 | SlogP: 4.8693 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0331964 | Sterimol/B1: 2.70142 | Sterimol/B2: 4.39624 | Sterimol/B3: 5.70246 | |||
| Sterimol/B4: 6.27764 | Sterimol/L: 19.9296 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.127 | Positive charged surface: 458.553 | Negative charged surface: 241.574 | Volume: 402.75 | |||
| Hydrophobic surface: 635.318 | Hydrophilic surface: 64.809 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
