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| SMILES: | O=C1N(CC(=O)Nc2ccc(cc2)C(=O)N)C(=O)N(c2ncn(c12)C1CCCC1)Cc1cc ccc1 |
| InChI: | InChI=1/C26H26N6O4/c27-23(34)18-10-12-19(13-11-18)29-21(33)15-31-25(35)22-24(28-16-32(22)20-8-4-5-9-20)30(26(31)36)14-17-6-2-1-3-7-17/h1-3,6-7,10-13,16,20H,4-5,8-9,14-15H2,(H2,27,34)(H,29,33) |
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Potential Energy Epot(MMFF94)=55.4652 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.532 g/mol | logS: -5.6607 | SlogP: 3.6801 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0731023 | Sterimol/B1: 2.8044 | Sterimol/B2: 3.85325 | Sterimol/B3: 4.33715 | |||
| Sterimol/B4: 12.2972 | Sterimol/L: 19.1632 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 768.801 | Positive charged surface: 490.351 | Negative charged surface: 278.45 | Volume: 448.875 | |||
| Hydrophobic surface: 554.119 | Hydrophilic surface: 214.682 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.