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| SMILES: | O=C1NC(=O)N(CCCC)C(N)=C1N(C(=O)CN1CCCc2c1cccc2)CCCC |
| InChI: | InChI=1/C23H33N5O3/c1-3-5-14-27(20-21(24)28(15-6-4-2)23(31)25-22(20)30)19(29)16-26-13-9-11-17-10-7-8-12-18(17)26/h7-8,10,12H,3-6,9,11,13-16,24H2,1-2H3,(H,25,30,31) |
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Potential Energy Epot(MMFF94)=133.147 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.549 g/mol | logS: -4.6811 | SlogP: 2.54757 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.151459 | Sterimol/B1: 2.02466 | Sterimol/B2: 4.34963 | Sterimol/B3: 5.80235 | |||
| Sterimol/B4: 10.4814 | Sterimol/L: 17.9715 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.28 | Positive charged surface: 511.268 | Negative charged surface: 223.013 | Volume: 421.25 | |||
| Hydrophobic surface: 531.784 | Hydrophilic surface: 202.496 | |||||
| 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.