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| SMILES: | O=C1NC(CC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCC(=O)N |
| InChI: | InChI=1/C18H21N5O4/c19-15(24)9-21-17(26)14(23-18(27)13-5-6-16(25)22-13)7-10-8-20-12-4-2-1-3-11(10)12/h1-4,8,13-14,20H,5-7,9H2,(H2,19,24)(H,21,26)(H,22,25)(H,23,27)/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.4761 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.397 g/mol | logS: -2.73861 | SlogP: -0.92473 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105349 | Sterimol/B1: 2.25567 | Sterimol/B2: 4.12576 | Sterimol/B3: 5.34998 | |||
| Sterimol/B4: 8.7058 | Sterimol/L: 16.1349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.384 | Positive charged surface: 394.161 | Negative charged surface: 231.426 | Volume: 339.875 | |||
| Hydrophobic surface: 329.213 | Hydrophilic surface: 299.171 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | 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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Ions/Tautomers related molecules: no related molecules available.