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| SMILES: | O=C(N(CC(=O)NCC(=O)Nc1cc(ccc1)C)C1CCCCC1)CCC |
| InChI: | InChI=1/C21H31N3O3/c1-3-8-21(27)24(18-11-5-4-6-12-18)15-20(26)22-14-19(25)23-17-10-7-9-16(2)13-17/h7,9-10,13,18H,3-6,8,11-12,14-15H2,1-2H3,(H,22,26)(H,23,25) |
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Potential Energy Epot(MMFF94)=86.074 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.497 g/mol | logS: -4.49553 | SlogP: 3.01112 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0482939 | Sterimol/B1: 2.20024 | Sterimol/B2: 2.85346 | Sterimol/B3: 4.29424 | |||
| Sterimol/B4: 10.4131 | Sterimol/L: 19.086 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.334 | Positive charged surface: 508.912 | Negative charged surface: 196.422 | Volume: 382.875 | |||
| Hydrophobic surface: 583.024 | Hydrophilic surface: 122.31 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.