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| SMILES: | O1CCCC1CNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C24H25N3O3/c1-27-22(19-14-25-20-11-5-4-8-16(19)20)21(17-9-2-3-10-18(17)24(27)29)23(28)26-13-15-7-6-12-30-15/h2-5,8-11,14-15,21-22,25H,6-7,12-13H2,1H3,(H,26,28)/t15-,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=131.757 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.482 g/mol | logS: -4.40884 | SlogP: 3.4691 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101862 | Sterimol/B1: 2.50639 | Sterimol/B2: 5.30008 | Sterimol/B3: 6.95411 | |||
| Sterimol/B4: 7.56759 | Sterimol/L: 16.3057 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.01 | Positive charged surface: 440.166 | Negative charged surface: 216.349 | Volume: 385.25 | |||
| Hydrophobic surface: 564.171 | Hydrophilic surface: 94.839 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: no related molecules available.