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| SMILES: | O(CC)c1ccc(N(C(C(=O)NC2CCCCC2)c2ncccc2)C(=O)Cn2nc(nn2)-c2ccc cc2)cc1 |
| InChI: | InChI=1/C30H33N7O3/c1-2-40-25-18-16-24(17-19-25)37(27(38)21-36-34-29(33-35-36)22-11-5-3-6-12-22)28(26-15-9-10-20-31-26)30(39)32-23-13-7-4-8-14-23/h3,5-6,9-12,15-20,23,28H,2,4,7-8,13-14,21H2,1H3,(H,32,39)/t28-/m1/s1 |
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Potential Energy Epot(MMFF94)=205.311 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 539.64 g/mol | logS: -6.48955 | SlogP: 4.7191 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.214654 | Sterimol/B1: 2.31788 | Sterimol/B2: 2.37497 | Sterimol/B3: 8.84604 | |||
| Sterimol/B4: 14.7903 | Sterimol/L: 19.3392 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 884.419 | Positive charged surface: 571.216 | Negative charged surface: 313.203 | Volume: 515.5 | |||
| Hydrophobic surface: 752.588 | Hydrophilic surface: 131.831 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.