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| SMILES: | o1c(ccc1C)CN(C(=O)CN(C(=O)NCC)C1CCCCC1)CCc1ccccc1 |
| InChI: | InChI=1/C25H35N3O3/c1-3-26-25(30)28(22-12-8-5-9-13-22)19-24(29)27(18-23-15-14-20(2)31-23)17-16-21-10-6-4-7-11-21/h4,6-7,10-11,14-15,22H,3,5,8-9,12-13,16-19H2,1-2H3,(H,26,30) |
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Potential Energy Epot(MMFF94)=55.0178 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.573 g/mol | logS: -5.0255 | SlogP: 4.78989 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.149368 | Sterimol/B1: 2.27924 | Sterimol/B2: 4.09856 | Sterimol/B3: 6.30618 | |||
| Sterimol/B4: 10.0771 | Sterimol/L: 16.4878 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.166 | Positive charged surface: 503.303 | Negative charged surface: 221.863 | Volume: 442.25 | |||
| Hydrophobic surface: 666.046 | Hydrophilic surface: 59.12 | |||||
| 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.