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| SMILES: | O=C1N(c2c(cccc2)C12N1C(CC2C(=O)Nc2cc(cc(c2)C)C)CCC1)C |
| InChI: | InChI=1/C24H27N3O2/c1-15-11-16(2)13-17(12-15)25-22(28)20-14-18-7-6-10-27(18)24(20)19-8-4-5-9-21(19)26(3)23(24)29/h4-5,8-9,11-13,18,20H,6-7,10,14H2,1-3H3,(H,25,28)/t18-,20+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=137.25 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.499 g/mol | logS: -5.10501 | SlogP: 3.90964 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102121 | Sterimol/B1: 2.21671 | Sterimol/B2: 3.85492 | Sterimol/B3: 4.06293 | |||
| Sterimol/B4: 9.0274 | Sterimol/L: 15.0207 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.625 | Positive charged surface: 442.89 | Negative charged surface: 187.735 | Volume: 384 | |||
| Hydrophobic surface: 587.971 | Hydrophilic surface: 42.654 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
