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| SMILES: | O=C(Nc1ccc(cc1)C)C1CCC(CC1)CNC(=O)C1NCc2c(C1)cccc2 |
| InChI: | InChI=1/C25H31N3O2/c1-17-6-12-22(13-7-17)28-24(29)19-10-8-18(9-11-19)15-27-25(30)23-14-20-4-2-3-5-21(20)16-26-23/h2-7,12-13,18-19,23,26H,8-11,14-16H2,1H3,(H,27,30)(H,28,29)/t18-,19+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=106.247 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.542 g/mol | logS: -4.7409 | SlogP: 3.83699 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0562089 | Sterimol/B1: 2.10292 | Sterimol/B2: 3.6036 | Sterimol/B3: 4.48534 | |||
| Sterimol/B4: 9.46287 | Sterimol/L: 20.6891 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.539 | Positive charged surface: 489.976 | Negative charged surface: 241.563 | Volume: 411.625 | |||
| Hydrophobic surface: 641.119 | Hydrophilic surface: 90.42 | |||||
| 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.