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| SMILES: | O=C1N(c2c(cccc2)C12[NH+]1C(CC2C(=O)NCc2ccccc2C)CCC1)C |
| InChI: | InChI=1/C24H27N3O2/c1-16-8-3-4-9-17(16)15-25-22(28)20-14-18-10-7-13-27(18)24(20)19-11-5-6-12-21(19)26(2)23(24)29/h3-6,8-9,11-12,18,20H,7,10,13-15H2,1-2H3,(H,25,28)/p+1/t18-,20+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.9101 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.507 g/mol | logS: -4.55074 | SlogP: 2.12822 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155836 | Sterimol/B1: 3.8466 | Sterimol/B2: 4.78062 | Sterimol/B3: 5.4009 | |||
| Sterimol/B4: 6.16759 | Sterimol/L: 16.3221 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.057 | Positive charged surface: 443.293 | Negative charged surface: 182.764 | Volume: 395.5 | |||
| Hydrophobic surface: 565.057 | Hydrophilic surface: 61 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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