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| SMILES: | O(C(=O)c1c2CCCCc2nc2c1cccc2)CC(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C24H30N2O3/c1-15-8-7-13-19(16(15)2)26-22(27)14-29-24(28)23-17-9-3-5-11-20(17)25-21-12-6-4-10-18(21)23/h3,5,9,11,15-16,19H,4,6-8,10,12-14H2,1-2H3,(H,26,27)/t15-,16+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=86.8901 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.515 g/mol | logS: -5.80466 | SlogP: 4.21124 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0455839 | Sterimol/B1: 2.9653 | Sterimol/B2: 4.81853 | Sterimol/B3: 4.85855 | |||
| Sterimol/B4: 7.40328 | Sterimol/L: 17.5176 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.211 | Positive charged surface: 462.798 | Negative charged surface: 218.567 | Volume: 395.25 | |||
| Hydrophobic surface: 571.205 | Hydrophilic surface: 115.006 | |||||
| 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: no related molecules available.