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| SMILES: | O=C1C2=C(Nc3c(N(C(=O)CCC)C2c2cccnc2)cccc3)CCC1 |
| InChI: | InChI=1/C22H23N3O2/c1-2-7-20(27)25-18-11-4-3-9-16(18)24-17-10-5-12-19(26)21(17)22(25)15-8-6-13-23-14-15/h3-4,6,8-9,11,13-14,22,24H,2,5,7,10,12H2,1H3/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=119.47 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.445 g/mol | logS: -3.68715 | SlogP: 4.4841 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.382048 | Sterimol/B1: 3.50915 | Sterimol/B2: 4.17533 | Sterimol/B3: 6.43363 | |||
| Sterimol/B4: 7.97978 | Sterimol/L: 13.8631 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 596.64 | Positive charged surface: 418.759 | Negative charged surface: 177.881 | Volume: 350.875 | |||
| Hydrophobic surface: 490.772 | Hydrophilic surface: 105.868 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.