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| SMILES: | O1CCCC1CN1C=2N=C3N(C=CC=C3)C(=O)C=2C=C(C(=O)NCc2ccc(cc2)C)C1 =N |
| InChI: | InChI=1/C25H25N5O3/c1-16-7-9-17(10-8-16)14-27-24(31)19-13-20-23(28-21-6-2-3-11-29(21)25(20)32)30(22(19)26)15-18-5-4-12-33-18/h2-3,6-11,13,18,26H,4-5,12,14-15H2,1H3,(H,27,31)/b26-22-/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.8895 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.507 g/mol | logS: -5.89319 | SlogP: 2.81169 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0764648 | Sterimol/B1: 2.55692 | Sterimol/B2: 5.32428 | Sterimol/B3: 5.68856 | |||
| Sterimol/B4: 6.0676 | Sterimol/L: 20.065 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.877 | Positive charged surface: 478.728 | Negative charged surface: 262.149 | Volume: 420 | |||
| Hydrophobic surface: 600.732 | Hydrophilic surface: 140.145 | |||||
| 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.