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| SMILES: | OC(=O)C(Nc1c2c(nc3c1cccc3)c(ccc2)C(=O)NCCN(C)C)CCC(=O)N |
| InChI: | InChI=1/C23H27N5O4/c1-28(2)13-12-25-22(30)16-8-5-7-15-20(27-18(23(31)32)10-11-19(24)29)14-6-3-4-9-17(14)26-21(15)16/h3-9,18H,10-13H2,1-2H3,(H2,24,29)(H,25,30)(H,26,27)(H,31,32)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=185.175 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.5 g/mol | logS: -4.01867 | SlogP: 1.81 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0368314 | Sterimol/B1: 4.03119 | Sterimol/B2: 4.32924 | Sterimol/B3: 4.60295 | |||
| Sterimol/B4: 6.99673 | Sterimol/L: 21.634 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.094 | Positive charged surface: 506.82 | Negative charged surface: 205.865 | Volume: 411.875 | |||
| Hydrophobic surface: 470.666 | Hydrophilic surface: 250.428 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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.