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| SMILES: | o1cccc1C(=O)NCC(=O)N(C(C(=O)NC1CCCCC1)c1ccccc1)CC=C |
| InChI: | InChI=1/C24H29N3O4/c1-2-15-27(21(28)17-25-23(29)20-14-9-16-31-20)22(18-10-5-3-6-11-18)24(30)26-19-12-7-4-8-13-19/h2-3,5-6,9-11,14,16,19,22H,1,4,7-8,12-13,15,17H2,(H,25,29)(H,26,30)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=100.172 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.513 g/mol | logS: -5.257 | SlogP: 3.3097 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120125 | Sterimol/B1: 2.13036 | Sterimol/B2: 3.05362 | Sterimol/B3: 7.93919 | |||
| Sterimol/B4: 9.45452 | Sterimol/L: 20.2049 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.049 | Positive charged surface: 457.771 | Negative charged surface: 281.278 | Volume: 417.25 | |||
| Hydrophobic surface: 593.192 | Hydrophilic surface: 145.857 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.