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| SMILES: | n1c2c(CCCC2)c(NCCCN(CC)CC)c2c1cccc2 |
| InChI: | InChI=1/C20H29N3/c1-3-23(4-2)15-9-14-21-20-16-10-5-7-12-18(16)22-19-13-8-6-11-17(19)20/h5,7,10,12H,3-4,6,8-9,11,13-15H2,1-2H3,(H,21,22) |
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Potential Energy Epot(MMFF94)=103.525 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.473 g/mol | logS: -3.61277 | SlogP: 4.25734 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0569724 | Sterimol/B1: 2.44582 | Sterimol/B2: 3.9686 | Sterimol/B3: 4.40304 | |||
| Sterimol/B4: 8.29373 | Sterimol/L: 15.0443 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.061 | Positive charged surface: 450.14 | Negative charged surface: 157.716 | Volume: 338.625 | |||
| Hydrophobic surface: 532.205 | Hydrophilic surface: 79.856 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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