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| SMILES: | O=C1Nc2c(cccc2)C12[NH+]1C(CC2C(=O)NCC(C)c2ccccc2)CCC1 |
| InChI: | InChI=1/C24H27N3O2/c1-16(17-8-3-2-4-9-17)15-25-22(28)20-14-18-10-7-13-27(18)24(20)19-11-5-6-12-21(19)26-23(24)29/h2-6,8-9,11-12,16,18,20H,7,10,13-15H2,1H3,(H,25,28)(H,26,29)/p+1/t16-,18+,20+,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=74.8499 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.507 g/mol | logS: -4.44605 | SlogP: 2.1326 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111971 | Sterimol/B1: 2.02817 | Sterimol/B2: 3.74224 | Sterimol/B3: 6.45844 | |||
| Sterimol/B4: 7.0061 | Sterimol/L: 17.5519 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.467 | Positive charged surface: 438.88 | Negative charged surface: 214.587 | Volume: 392 | |||
| Hydrophobic surface: 544.005 | Hydrophilic surface: 109.462 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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