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| SMILES: | O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)CN)CCCNC(N)=N |
| InChI: | InChI=1/C18H24N6O2/c19-11-16(25)24-15(6-3-9-22-18(20)21)17(26)23-14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10,15H,3,6,9,11,19H2,(H,23,26)(H,24,25)(H4,20,21,22)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.8778 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.43 g/mol | logS: -4.05286 | SlogP: 0.48507 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.043932 | Sterimol/B1: 2.96216 | Sterimol/B2: 3.91561 | Sterimol/B3: 4.1917 | |||
| Sterimol/B4: 7.70889 | Sterimol/L: 19.4363 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.519 | Positive charged surface: 450.178 | Negative charged surface: 197.753 | Volume: 343.25 | |||
| Hydrophobic surface: 385.132 | Hydrophilic surface: 273.387 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 1 | ||||
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