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| SMILES: | O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NC1CCC(CC1)C)C1CCC(CC1)C |
| InChI: | InChI=1/C26H37N3O2/c1-17-7-11-19(12-8-17)25(30)29-24(26(31)28-21-13-9-18(2)10-14-21)15-20-16-27-23-6-4-3-5-22(20)23/h3-6,16-19,21,24,27H,7-15H2,1-2H3,(H,28,31)(H,29,30)/t17-,18-,19+,21+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=91.0689 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.601 g/mol | logS: -6.41105 | SlogP: 4.71637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109188 | Sterimol/B1: 2.72527 | Sterimol/B2: 5.32666 | Sterimol/B3: 5.40102 | |||
| Sterimol/B4: 6.56954 | Sterimol/L: 16.3609 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.292 | Positive charged surface: 474.186 | Negative charged surface: 195.568 | Volume: 437.625 | |||
| Hydrophobic surface: 569.685 | Hydrophilic surface: 102.607 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.