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| SMILES: | O=C1Nc2c(cccc2)C12N1C(C3C2C(=O)N(C3=O)c2cc(ccc2)C)CCC1 |
| InChI: | InChI=1/C23H21N3O3/c1-13-6-4-7-14(12-13)26-20(27)18-17-10-5-11-25(17)23(19(18)21(26)28)15-8-2-3-9-16(15)24-22(23)29/h2-4,6-9,12,17-19H,5,10-11H2,1H3,(H,24,29)/t17-,18+,19-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=156.728 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.439 g/mol | logS: -4.72195 | SlogP: 2.73772 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.145125 | Sterimol/B1: 2.89252 | Sterimol/B2: 3.59881 | Sterimol/B3: 5.30094 | |||
| Sterimol/B4: 6.66738 | Sterimol/L: 16.3561 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.466 | Positive charged surface: 349.768 | Negative charged surface: 228.698 | Volume: 354.625 | |||
| Hydrophobic surface: 481.541 | Hydrophilic surface: 96.925 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.