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| SMILES: | O=C(NCCC[NH+](C)C1CCCCC1)c1cc(nc2c1cccc2)-c1ccncc1 |
| InChI: | InChI=1/C25H30N4O/c1-29(20-8-3-2-4-9-20)17-7-14-27-25(30)22-18-24(19-12-15-26-16-13-19)28-23-11-6-5-10-21(22)23/h5-6,10-13,15-16,18,20H,2-4,7-9,14,17H2,1H3,(H,27,30)/p+1 |
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Potential Energy Epot(MMFF94)=66.0408 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.55 g/mol | logS: -4.803 | SlogP: 3.2641 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0326874 | Sterimol/B1: 1.98436 | Sterimol/B2: 5.73051 | Sterimol/B3: 6.28027 | |||
| Sterimol/B4: 7.31265 | Sterimol/L: 20.2363 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.918 | Positive charged surface: 541.776 | Negative charged surface: 183.811 | Volume: 420.375 | |||
| Hydrophobic surface: 629.778 | Hydrophilic surface: 105.14 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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