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| SMILES: | O(C)c1cc(NC(=O)N(CCc2[nH]c3c(n2)cccc3)C2CCCCC2)ccc1 |
| InChI: | InChI=1/C23H28N4O2/c1-29-19-11-7-8-17(16-19)24-23(28)27(18-9-3-2-4-10-18)15-14-22-25-20-12-5-6-13-21(20)26-22/h5-8,11-13,16,18H,2-4,9-10,14-15H2,1H3,(H,24,28)(H,25,26) |
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Potential Energy Epot(MMFF94)=72.086 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.503 g/mol | logS: -4.92461 | SlogP: 4.98077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0687628 | Sterimol/B1: 2.49928 | Sterimol/B2: 3.63617 | Sterimol/B3: 3.99112 | |||
| Sterimol/B4: 13.6691 | Sterimol/L: 16.931 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.279 | Positive charged surface: 492.832 | Negative charged surface: 203.447 | Volume: 390.75 | |||
| Hydrophobic surface: 628.78 | Hydrophilic surface: 67.499 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.