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| SMILES: | O1CCCC1CNC(=O)C1=CC2=C(N=C3N(C=C(C=C3)C)C2=O)N(Cc2ccccc2)C1= N |
| InChI: | InChI=1/C25H25N5O3/c1-16-9-10-21-28-23-20(25(32)29(21)14-16)12-19(24(31)27-13-18-8-5-11-33-18)22(26)30(23)15-17-6-3-2-4-7-17/h2-4,6-7,9-10,12,14,18,26H,5,8,11,13,15H2,1H3,(H,27,31)/b26-22-/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=94.6395 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.507 g/mol | logS: -5.43622 | SlogP: 2.89337 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.061891 | Sterimol/B1: 2.70966 | Sterimol/B2: 3.46255 | Sterimol/B3: 4.59703 | |||
| Sterimol/B4: 8.34611 | Sterimol/L: 20.2729 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.602 | Positive charged surface: 471.106 | Negative charged surface: 250.496 | Volume: 421.625 | |||
| Hydrophobic surface: 587.25 | Hydrophilic surface: 134.352 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.