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| SMILES: | O1CCCC1CNC(=O)C1N2C(c3c(cccc3)C2=O)c2[nH]c3c(c2C1)cccc3 |
| InChI: | InChI=1/C24H23N3O3/c28-23(25-13-14-6-5-11-30-14)20-12-18-15-7-3-4-10-19(15)26-21(18)22-16-8-1-2-9-17(16)24(29)27(20)22/h1-4,7-10,14,20,22,26H,5-6,11-13H2,(H,25,28)/t14-,20-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=119.157 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.466 g/mol | logS: -4.8096 | SlogP: 3.02847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0417026 | Sterimol/B1: 2.4037 | Sterimol/B2: 2.47056 | Sterimol/B3: 4.416 | |||
| Sterimol/B4: 11.3882 | Sterimol/L: 17.3855 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.014 | Positive charged surface: 436.931 | Negative charged surface: 224.478 | Volume: 379.5 | |||
| Hydrophobic surface: 580.104 | Hydrophilic surface: 85.91 | |||||
| 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.