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| SMILES: | O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)c1cncnc1 |
| InChI: | InChI=1/C21H23N7O4/c29-18-16(4-2-6-25-18)26-19(30)17-12-27(20(31)14-3-1-5-22-9-14)7-8-28(17)21(32)15-10-23-13-24-11-15/h1,3,5,9-11,13,16-17H,2,4,6-8,12H2,(H,25,29)(H,26,30)/t16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=207.572 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.46 g/mol | logS: -1.95058 | SlogP: -0.7668 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0780557 | Sterimol/B1: 2.38916 | Sterimol/B2: 4.42962 | Sterimol/B3: 5.57946 | |||
| Sterimol/B4: 8.6163 | Sterimol/L: 18.0265 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.383 | Positive charged surface: 492.471 | Negative charged surface: 172.912 | Volume: 388.5 | |||
| Hydrophobic surface: 448.343 | Hydrophilic surface: 217.04 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.