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| SMILES: | O=C(NC(C)c1ccccc1)c1cc(NC(=O)CCC2CCCC2)ccc1N1CCCC1 |
| InChI: | InChI=1/C27H35N3O2/c1-20(22-11-3-2-4-12-22)28-27(32)24-19-23(14-15-25(24)30-17-7-8-18-30)29-26(31)16-13-21-9-5-6-10-21/h2-4,11-12,14-15,19-21H,5-10,13,16-18H2,1H3,(H,28,32)(H,29,31)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=160.597 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.596 g/mol | logS: -6.99119 | SlogP: 5.7822 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0480865 | Sterimol/B1: 2.02235 | Sterimol/B2: 5.56858 | Sterimol/B3: 6.58425 | |||
| Sterimol/B4: 9.27409 | Sterimol/L: 19.3968 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 789.715 | Positive charged surface: 564.504 | Negative charged surface: 225.211 | Volume: 449.5 | |||
| Hydrophobic surface: 692.343 | Hydrophilic surface: 97.372 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.