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| SMILES: | O=C(Nc1cc2c(nccc2)cc1)C(NC(=O)C(N)CCc1ccccc1)CCCN |
| InChI: | InChI=1/C24H29N5O2/c25-14-4-9-22(29-23(30)20(26)12-10-17-6-2-1-3-7-17)24(31)28-19-11-13-21-18(16-19)8-5-15-27-21/h1-3,5-8,11,13,15-16,20,22H,4,9-10,12,14,25-26H2,(H,28,31)(H,29,30)/t20-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=116.473 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.529 g/mol | logS: -4.16548 | SlogP: 2.35707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0764106 | Sterimol/B1: 2.42934 | Sterimol/B2: 3.61176 | Sterimol/B3: 4.7818 | |||
| Sterimol/B4: 12.9243 | Sterimol/L: 18.075 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.931 | Positive charged surface: 504.446 | Negative charged surface: 251.846 | Volume: 417.375 | |||
| Hydrophobic surface: 565.45 | Hydrophilic surface: 196.481 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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Ions/Tautomers related molecules
