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| SMILES: | O=C1Nc2c(cc(cc2)-c2cccc(C)c2C)C(=O)N2C1C(NC(=O)CCC(O)=O)CC2 |
| InChI: | InChI=1/C24H25N3O5/c1-13-4-3-5-16(14(13)2)15-6-7-18-17(12-15)24(32)27-11-10-19(22(27)23(31)26-18)25-20(28)8-9-21(29)30/h3-7,12,19,22H,8-11H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)/t19-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=113.111 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.48 g/mol | logS: -5.43303 | SlogP: 2.48664 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.07444 | Sterimol/B1: 4.30547 | Sterimol/B2: 4.40837 | Sterimol/B3: 4.95013 | |||
| Sterimol/B4: 5.84672 | Sterimol/L: 21.982 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.485 | Positive charged surface: 445.831 | Negative charged surface: 266.591 | Volume: 404.875 | |||
| Hydrophobic surface: 484.151 | Hydrophilic surface: 230.334 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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
