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| SMILES: | O(CC(O)Cn1c2c(nc1NCCCO)N(C)C(=O)NC2=O)c1ccccc1C |
| InChI: | InChI=1/C19H25N5O5/c1-12-6-3-4-7-14(12)29-11-13(26)10-24-15-16(21-18(24)20-8-5-9-25)23(2)19(28)22-17(15)27/h3-4,6-7,13,25-26H,5,8-11H2,1-2H3,(H,20,21)(H,22,27,28)/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=15.4342 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.439 g/mol | logS: -2.9944 | SlogP: 0.99172 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0887859 | Sterimol/B1: 2.09628 | Sterimol/B2: 6.47397 | Sterimol/B3: 6.62513 | |||
| Sterimol/B4: 8.37969 | Sterimol/L: 17.3591 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.526 | Positive charged surface: 502.854 | Negative charged surface: 194.672 | Volume: 372 | |||
| Hydrophobic surface: 474.291 | Hydrophilic surface: 223.235 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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.