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| SMILES: | O=C1NC(=O)N(CC(C)C)C(N)=C1N(C(=O)CN1CCCc2c1cccc2)CCCC |
| InChI: | InChI=1/C23H33N5O3/c1-4-5-13-27(20-21(24)28(14-16(2)3)23(31)25-22(20)30)19(29)15-26-12-8-10-17-9-6-7-11-18(17)26/h6-7,9,11,16H,4-5,8,10,12-15,24H2,1-3H3,(H,25,30,31) |
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Potential Energy Epot(MMFF94)=142.704 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.549 g/mol | logS: -4.36765 | SlogP: 2.40347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.151121 | Sterimol/B1: 2.39869 | Sterimol/B2: 4.17865 | Sterimol/B3: 5.76634 | |||
| Sterimol/B4: 10.2768 | Sterimol/L: 17.6357 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.135 | Positive charged surface: 494.655 | Negative charged surface: 220.48 | Volume: 420.5 | |||
| Hydrophobic surface: 505.689 | Hydrophilic surface: 209.446 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: no related molecules available.