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| SMILES: | O=C1NC(N)=CC=2NCC(=NC1=2)CN(C)c1ccc(cc1)C(=O)NC(CCC(=O)[O-]) C(=O)[O-] |
| InChI: | InChI=1/C21H24N6O6/c1-27(10-12-9-23-15-8-16(22)26-20(31)18(15)24-12)13-4-2-11(3-5-13)19(30)25-14(21(32)33)6-7-17(28)29/h2-5,8,14,23H,6-7,9-10H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,22,26,31)/p-2/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=118.963 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.443 g/mol | logS: -3.67361 | SlogP: -3.3131 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0534188 | Sterimol/B1: 2.47109 | Sterimol/B2: 2.92317 | Sterimol/B3: 5.49826 | |||
| Sterimol/B4: 9.3575 | Sterimol/L: 20.1419 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.705 | Positive charged surface: 439.988 | Negative charged surface: 277.717 | Volume: 403.375 | |||
| Hydrophobic surface: 310.696 | Hydrophilic surface: 407.009 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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