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| SMILES: | O(CCC)c1cc(c2c(CC(CC2)C(C(=O)NCc2cccnc2)C)c1C)C |
| InChI: | InChI=1/C24H32N2O2/c1-5-11-28-23-12-16(2)21-9-8-20(13-22(21)18(23)4)17(3)24(27)26-15-19-7-6-10-25-14-19/h6-7,10,12,14,17,20H,5,8-9,11,13,15H2,1-4H3,(H,26,27)/t17-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.8833 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.532 g/mol | logS: -4.802 | SlogP: 4.81098 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0280848 | Sterimol/B1: 2.45004 | Sterimol/B2: 3.3583 | Sterimol/B3: 3.50895 | |||
| Sterimol/B4: 7.94978 | Sterimol/L: 21.3878 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.586 | Positive charged surface: 518.489 | Negative charged surface: 196.098 | Volume: 399.625 | |||
| Hydrophobic surface: 620.845 | Hydrophilic surface: 93.741 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: no related molecules available.