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| SMILES: | O=C(NCCC[NH+]1CCCCC1C)c1n(nc(c1)-c1n(ccc1)C)-c1ccccc1 |
| InChI: | InChI=1/C24H31N5O/c1-19-10-6-7-16-28(19)17-9-14-25-24(30)23-18-21(22-13-8-15-27(22)2)26-29(23)20-11-4-3-5-12-20/h3-5,8,11-13,15,18-19H,6-7,9-10,14,16-17H2,1-2H3,(H,25,30)/p+1/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=42.6643 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.554 g/mol | logS: -3.69568 | SlogP: 2.8142 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0947678 | Sterimol/B1: 2.93275 | Sterimol/B2: 4.41229 | Sterimol/B3: 5.8074 | |||
| Sterimol/B4: 9.63554 | Sterimol/L: 18.1018 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.764 | Positive charged surface: 512.525 | Negative charged surface: 231.239 | Volume: 426.875 | |||
| Hydrophobic surface: 642.467 | Hydrophilic surface: 101.297 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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