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| SMILES: | O=C(N1CC(N(CC1)C(=O)NC(C)C)C(=O)NC(CC1CCCCC1)C(=O)N)C1CCNCC1 |
| InChI: | InChI=1/C24H42N6O4/c1-16(2)27-24(34)30-13-12-29(23(33)18-8-10-26-11-9-18)15-20(30)22(32)28-19(21(25)31)14-17-6-4-3-5-7-17/h16-20,26H,3-15H2,1-2H3,(H2,25,31)(H,27,34)(H,28,32)/t19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=116.018 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.638 g/mol | logS: -3.89815 | SlogP: 0.5573 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0999708 | Sterimol/B1: 3.40681 | Sterimol/B2: 4.36067 | Sterimol/B3: 6.94923 | |||
| Sterimol/B4: 7.2831 | Sterimol/L: 16.7609 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.6 | Positive charged surface: 595.561 | Negative charged surface: 161.039 | Volume: 472 | |||
| Hydrophobic surface: 544.707 | Hydrophilic surface: 211.893 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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
