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| SMILES: | O=C(Nc1c2CCCCc2nc2c1cccc2)CN1CCN(CC1)C |
| InChI: | InChI=1/C20H26N4O/c1-23-10-12-24(13-11-23)14-19(25)22-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2,4,6,8H,3,5,7,9-14H2,1H3,(H,21,22,25) |
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Potential Energy Epot(MMFF94)=128.043 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.455 g/mol | logS: -3.20894 | SlogP: 2.29944 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0923108 | Sterimol/B1: 2.28131 | Sterimol/B2: 4.9516 | Sterimol/B3: 5.01405 | |||
| Sterimol/B4: 7.1297 | Sterimol/L: 15.7705 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.16 | Positive charged surface: 477.014 | Negative charged surface: 129.266 | Volume: 341.25 | |||
| Hydrophobic surface: 556.975 | Hydrophilic surface: 53.185 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
