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| SMILES: | O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)Nc1ccccc1)C(=O)c1cncnc1 |
| InChI: | InChI=1/C22H25N7O4/c30-19-17(7-4-8-25-19)27-20(31)18-13-28(22(33)26-16-5-2-1-3-6-16)9-10-29(18)21(32)15-11-23-14-24-12-15/h1-3,5-6,11-12,14,17-18H,4,7-10,13H2,(H,25,30)(H,26,33)(H,27,31)/t17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=160.781 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.487 g/mol | logS: -3.1059 | SlogP: 0.2299 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0544092 | Sterimol/B1: 3.316 | Sterimol/B2: 4.03256 | Sterimol/B3: 4.36565 | |||
| Sterimol/B4: 10.454 | Sterimol/L: 18.343 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.311 | Positive charged surface: 494.79 | Negative charged surface: 206.521 | Volume: 407.625 | |||
| Hydrophobic surface: 497.971 | Hydrophilic surface: 203.34 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.