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| SMILES: | O1C2n3c4c(c5c(CNC5=O)c5c6c(n(c45)C1(C)C(OC)C(N)C2)c(O)ccc6)c 1c3cccc1 |
| InChI: | InChI=1/C27H24N4O4/c1-27-25(34-2)15(28)10-18(35-27)30-16-8-4-3-6-12(16)20-21-14(11-29-26(21)33)19-13-7-5-9-17(32)22(13)31(27)24(19)23(20)30/h3-9,15,18,25,32H,10-11,28H2,1-2H3,(H,29,33)/t15-,18-,25+,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=138.446 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.513 g/mol | logS: -6.09263 | SlogP: 4.4723 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101545 | Sterimol/B1: 2.28692 | Sterimol/B2: 4.78964 | Sterimol/B3: 5.92699 | |||
| Sterimol/B4: 7.40902 | Sterimol/L: 14.4022 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.889 | Positive charged surface: 415.751 | Negative charged surface: 193.571 | Volume: 422 | |||
| Hydrophobic surface: 464.165 | Hydrophilic surface: 162.724 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.