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| SMILES: | O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NC1CCCCC1C)C1CCC(CC1)C |
| InChI: | InChI=1/C26H37N3O2/c1-17-11-13-19(14-12-17)25(30)29-24(26(31)28-22-9-5-3-7-18(22)2)15-20-16-27-23-10-6-4-8-21(20)23/h4,6,8,10,16-19,22,24,27H,3,5,7,9,11-15H2,1-2H3,(H,28,31)(H,29,30)/t17-,18-,19-,22+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=69.5595 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.601 g/mol | logS: -6.0976 | SlogP: 4.71637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114074 | Sterimol/B1: 2.12142 | Sterimol/B2: 3.96351 | Sterimol/B3: 4.6295 | |||
| Sterimol/B4: 10.5254 | Sterimol/L: 16.8085 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.395 | Positive charged surface: 506.818 | Negative charged surface: 212.026 | Volume: 438.625 | |||
| Hydrophobic surface: 597.001 | Hydrophilic surface: 124.394 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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.