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| SMILES: | O=C(N1CCN(CC1)c1ccc(NC(=O)C(CC)c2ccccc2)cc1)C1CCCCC1 |
| InChI: | InChI=1/C27H35N3O2/c1-2-25(21-9-5-3-6-10-21)26(31)28-23-13-15-24(16-14-23)29-17-19-30(20-18-29)27(32)22-11-7-4-8-12-22/h3,5-6,9-10,13-16,22,25H,2,4,7-8,11-12,17-20H2,1H3,(H,28,31)/t25-/m0/s1 |
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Potential Energy Epot(MMFF94)=171.535 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.596 g/mol | logS: -6.13068 | SlogP: 5.0478 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0319003 | Sterimol/B1: 3.5194 | Sterimol/B2: 3.59251 | Sterimol/B3: 4.24127 | |||
| Sterimol/B4: 7.40173 | Sterimol/L: 20.9819 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.597 | Positive charged surface: 536.907 | Negative charged surface: 223.689 | Volume: 443.75 | |||
| Hydrophobic surface: 673.837 | Hydrophilic surface: 86.76 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.