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| SMILES: | O=C1Nc2c(cc(cc2C)C)C12N1C(C3C2C(=O)N(C3=O)c2ccccc2)CCC1 |
| InChI: | InChI=1/C24H23N3O3/c1-13-11-14(2)20-16(12-13)24(23(30)25-20)19-18(17-9-6-10-26(17)24)21(28)27(22(19)29)15-7-4-3-5-8-15/h3-5,7-8,11-12,17-19H,6,9-10H2,1-2H3,(H,25,30)/t17-,18+,19-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=160.189 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.466 g/mol | logS: -4.88242 | SlogP: 3.04614 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120283 | Sterimol/B1: 2.83729 | Sterimol/B2: 3.02442 | Sterimol/B3: 5.81305 | |||
| Sterimol/B4: 6.88004 | Sterimol/L: 16.4104 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.736 | Positive charged surface: 365.604 | Negative charged surface: 237.132 | Volume: 370.875 | |||
| Hydrophobic surface: 512.481 | Hydrophilic surface: 90.255 | |||||
| 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.