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| SMILES: | O=C1NC(=O)N(CC(C)C)C(N)=C1N(C(=O)CN1CCCc2c1cccc2)CC(C)C |
| InChI: | InChI=1/C23H33N5O3/c1-15(2)12-27(20-21(24)28(13-16(3)4)23(31)25-22(20)30)19(29)14-26-11-7-9-17-8-5-6-10-18(17)26/h5-6,8,10,15-16H,7,9,11-14,24H2,1-4H3,(H,25,30,31) |
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Potential Energy Epot(MMFF94)=157.682 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.549 g/mol | logS: -4.0542 | SlogP: 2.25937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.094785 | Sterimol/B1: 2.68457 | Sterimol/B2: 3.6629 | Sterimol/B3: 5.80031 | |||
| Sterimol/B4: 8.55913 | Sterimol/L: 18.243 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.183 | Positive charged surface: 461.215 | Negative charged surface: 229.969 | Volume: 418.125 | |||
| Hydrophobic surface: 477.012 | Hydrophilic surface: 214.171 | |||||
| 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.