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| SMILES: | O=C1N(CC(=O)NC(=O)NCCOC)C(=O)NC1Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C18H21N5O5/c1-28-7-6-19-17(26)22-15(24)10-23-16(25)14(21-18(23)27)8-11-9-20-13-5-3-2-4-12(11)13/h2-5,9,14,20H,6-8,10H2,1H3,(H,21,27)(H2,19,22,24,26)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=22.7654 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.396 g/mol | logS: -2.6975 | SlogP: 0.10297 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0424512 | Sterimol/B1: 3.00717 | Sterimol/B2: 4.42782 | Sterimol/B3: 5.00963 | |||
| Sterimol/B4: 5.31535 | Sterimol/L: 21.1228 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.047 | Positive charged surface: 457.148 | Negative charged surface: 207 | Volume: 347.875 | |||
| Hydrophobic surface: 421.577 | Hydrophilic surface: 245.47 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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.