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| SMILES: | [NH+](CCCNc1c2CCCCc2nc2c1cccc2)(CC)CC |
| 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)/p+1 |
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Potential Energy Epot(MMFF94)=65.6376 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.481 g/mol | logS: -3.58838 | SlogP: 2.84024 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0547714 | Sterimol/B1: 2.35912 | Sterimol/B2: 4.07535 | Sterimol/B3: 4.9134 | |||
| Sterimol/B4: 8.16914 | Sterimol/L: 15.1531 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.428 | Positive charged surface: 471.962 | Negative charged surface: 150.255 | Volume: 347 | |||
| Hydrophobic surface: 534.995 | Hydrophilic surface: 92.433 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| 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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