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| SMILES: | O=C1N(CC(=O)NC(C(C)C)c2[nH]c3c(n2)cccc3)C(=O)NC1(C)c1ccccc1 |
| InChI: | InChI=1/C23H25N5O3/c1-14(2)19(20-24-16-11-7-8-12-17(16)25-20)26-18(29)13-28-21(30)23(3,27-22(28)31)15-9-5-4-6-10-15/h4-12,14,19H,13H2,1-3H3,(H,24,25)(H,26,29)(H,27,31)/t19-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=72.1401 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.485 g/mol | logS: -5.05234 | SlogP: 3.2504 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0489182 | Sterimol/B1: 2.50657 | Sterimol/B2: 3.66484 | Sterimol/B3: 4.04851 | |||
| Sterimol/B4: 8.41435 | Sterimol/L: 20.3684 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.723 | Positive charged surface: 410.239 | Negative charged surface: 280.484 | Volume: 398.125 | |||
| Hydrophobic surface: 505.461 | Hydrophilic surface: 185.262 | |||||
| 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: 1 | ||||
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