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| SMILES: | O=C(N1CCC(=CC1)c1c2c([nH]c1)cccc2)CCC(=O)NC1CCCCCC1 |
| InChI: | InChI=1/C24H31N3O2/c28-23(26-19-7-3-1-2-4-8-19)11-12-24(29)27-15-13-18(14-16-27)21-17-25-22-10-6-5-9-20(21)22/h5-6,9-10,13,17,19,25H,1-4,7-8,11-12,14-16H2,(H,26,28) |
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Potential Energy Epot(MMFF94)=56.9836 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.531 g/mol | logS: -4.18386 | SlogP: 4.4028 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0338029 | Sterimol/B1: 2.37794 | Sterimol/B2: 2.74473 | Sterimol/B3: 4.58299 | |||
| Sterimol/B4: 8.56348 | Sterimol/L: 20.5127 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.313 | Positive charged surface: 510.1 | Negative charged surface: 204.773 | Volume: 400.5 | |||
| Hydrophobic surface: 590.811 | Hydrophilic surface: 128.502 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.