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| SMILES: | O=C1NC(=O)N(CCCC)C(N)=C1N(C(=O)CN1CCCc2c1cccc2)CC(C)C |
| InChI: | InChI=1/C23H33N5O3/c1-4-5-13-27-21(24)20(22(30)25-23(27)31)28(14-16(2)3)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)=133.986 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: 0.112723 | Sterimol/B1: 2.44186 | Sterimol/B2: 4.66002 | Sterimol/B3: 5.83602 | |||
| Sterimol/B4: 10.7218 | Sterimol/L: 15.7261 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.642 | Positive charged surface: 483.815 | Negative charged surface: 219.827 | Volume: 421 | |||
| Hydrophobic surface: 500.959 | Hydrophilic surface: 202.683 | |||||
| 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.