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| SMILES: | OC(Cn1c2CCCCc2c2c1cccc2)C[NH+]1CCN(CC1)c1ccc(cc1)C |
| InChI: | InChI=1/C26H33N3O/c1-20-10-12-21(13-11-20)28-16-14-27(15-17-28)18-22(30)19-29-25-8-4-2-6-23(25)24-7-3-5-9-26(24)29/h2,4,6,8,10-13,22,30H,3,5,7,9,14-19H2,1H3/p+1/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=109.593 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.578 g/mol | logS: -4.67307 | SlogP: 2.86086 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0601163 | Sterimol/B1: 3.44961 | Sterimol/B2: 4.46961 | Sterimol/B3: 4.7899 | |||
| Sterimol/B4: 7.1007 | Sterimol/L: 20.394 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.311 | Positive charged surface: 537.721 | Negative charged surface: 185.945 | Volume: 428.125 | |||
| Hydrophobic surface: 676.065 | Hydrophilic surface: 52.246 | |||||
| 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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