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| SMILES: | O=C(Nc1ccc(cc1C)C)C1CCC(CC1)CNC(=O)C1NCc2c(C1)cccc2 |
| InChI: | InChI=1/C26H33N3O2/c1-17-7-12-23(18(2)13-17)29-25(30)20-10-8-19(9-11-20)15-28-26(31)24-14-21-5-3-4-6-22(21)16-27-24/h3-7,12-13,19-20,24,27H,8-11,14-16H2,1-2H3,(H,28,31)(H,29,30)/t19-,20+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=111.142 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.569 g/mol | logS: -4.90137 | SlogP: 4.14541 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0723433 | Sterimol/B1: 2.13016 | Sterimol/B2: 3.11937 | Sterimol/B3: 5.90464 | |||
| Sterimol/B4: 9.30157 | Sterimol/L: 20.6497 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.707 | Positive charged surface: 502.438 | Negative charged surface: 246.27 | Volume: 426.625 | |||
| Hydrophobic surface: 662.406 | Hydrophilic surface: 86.301 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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.