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| SMILES: | O1N=C(CC1C(=O)NCCCn1ccnc1)c1cc(OC)ccc1 |
| InChI: | InChI=1/C17H20N4O3/c1-23-14-5-2-4-13(10-14)15-11-16(24-20-15)17(22)19-6-3-8-21-9-7-18-12-21/h2,4-5,7,9-10,12,16H,3,6,8,11H2,1H3,(H,19,22)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.7632 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.372 g/mol | logS: -2.66539 | SlogP: 1.8576 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0205511 | Sterimol/B1: 3.22604 | Sterimol/B2: 3.24627 | Sterimol/B3: 4.11193 | |||
| Sterimol/B4: 5.15469 | Sterimol/L: 21.1723 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.799 | Positive charged surface: 444.272 | Negative charged surface: 180.527 | Volume: 316.5 | |||
| Hydrophobic surface: 482.471 | Hydrophilic surface: 142.328 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.