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| SMILES: | O=C(NCC([NH+]1CCN(CC1)c1ccccc1)c1cccnc1)C1CCCCC1 |
| InChI: | InChI=1/C24H32N4O/c29-24(20-8-3-1-4-9-20)26-19-23(21-10-7-13-25-18-21)28-16-14-27(15-17-28)22-11-5-2-6-12-22/h2,5-7,10-13,18,20,23H,1,3-4,8-9,14-17,19H2,(H,26,29)/p+1/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.5922 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.555 g/mol | logS: -3.87148 | SlogP: 2.3198 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101223 | Sterimol/B1: 2.70033 | Sterimol/B2: 3.30069 | Sterimol/B3: 4.44297 | |||
| Sterimol/B4: 11.5665 | Sterimol/L: 16.7447 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.029 | Positive charged surface: 532.774 | Negative charged surface: 153.255 | Volume: 414.25 | |||
| Hydrophobic surface: 631.34 | Hydrophilic surface: 54.689 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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