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| SMILES: | O=C(NC1CCCCC1)C([NH+]1CCC(CC1)Cc1ccccc1)c1ccc(cc1)C |
| InChI: | InChI=1/C27H36N2O/c1-21-12-14-24(15-13-21)26(27(30)28-25-10-6-3-7-11-25)29-18-16-23(17-19-29)20-22-8-4-2-5-9-22/h2,4-5,8-9,12-15,23,25-26H,3,6-7,10-11,16-20H2,1H3,(H,28,30)/p+1/t26-/m1/s1 |
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Potential Energy Epot(MMFF94)=71.0241 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.606 g/mol | logS: -6.1211 | SlogP: 4.11809 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0729525 | Sterimol/B1: 2.19757 | Sterimol/B2: 3.52481 | Sterimol/B3: 3.99957 | |||
| Sterimol/B4: 11.9286 | Sterimol/L: 18.0987 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.606 | Positive charged surface: 547.853 | Negative charged surface: 207.753 | Volume: 444 | |||
| Hydrophobic surface: 720.235 | Hydrophilic surface: 35.371 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| 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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