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| SMILES: | O=C(NCc1cccnc1)CCCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2 |
| InChI: | InChI=1/C26H27N3O/c1-20-11-13-21(14-12-20)18-29-19-23(24-8-2-3-9-25(24)29)7-4-10-26(30)28-17-22-6-5-15-27-16-22/h2-3,5-6,8-9,11-16,19H,4,7,10,17-18H2,1H3,(H,28,30) |
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Potential Energy Epot(MMFF94)=69.1386 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.522 g/mol | logS: -4.61166 | SlogP: 5.56489 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0363886 | Sterimol/B1: 2.1285 | Sterimol/B2: 2.94439 | Sterimol/B3: 5.49976 | |||
| Sterimol/B4: 8.2417 | Sterimol/L: 22.9917 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.975 | Positive charged surface: 490.71 | Negative charged surface: 251.448 | Volume: 414.125 | |||
| Hydrophobic surface: 659.452 | Hydrophilic surface: 87.523 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.