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| SMILES: | O=C(NC1CCCC1)C1(N(C(=O)c2ncccc2)c2ccc(cc2)C)CCCCC1 |
| InChI: | InChI=1/C25H31N3O2/c1-19-12-14-21(15-13-19)28(23(29)22-11-5-8-18-26-22)25(16-6-2-7-17-25)24(30)27-20-9-3-4-10-20/h5,8,11-15,18,20H,2-4,6-7,9-10,16-17H2,1H3,(H,27,30) |
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Potential Energy Epot(MMFF94)=178.8 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.542 g/mol | logS: -5.21721 | SlogP: 4.79852 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.443495 | Sterimol/B1: 2.49036 | Sterimol/B2: 4.86039 | Sterimol/B3: 7.71758 | |||
| Sterimol/B4: 8.32485 | Sterimol/L: 13.872 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.923 | Positive charged surface: 442.117 | Negative charged surface: 193.807 | Volume: 408.5 | |||
| Hydrophobic surface: 603.763 | Hydrophilic surface: 32.16 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.