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| SMILES: | O=C(NCCCN(CC)c1ccccc1)c1cc2ncn(c2cc1)C1CCCCC1 |
| InChI: | InChI=1/C25H32N4O/c1-2-28(21-10-5-3-6-11-21)17-9-16-26-25(30)20-14-15-24-23(18-20)27-19-29(24)22-12-7-4-8-13-22/h3,5-6,10-11,14-15,18-19,22H,2,4,7-9,12-13,16-17H2,1H3,(H,26,30) |
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Potential Energy Epot(MMFF94)=70.6914 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.558 g/mol | logS: -5.56659 | SlogP: 5.2834 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0551406 | Sterimol/B1: 2.53134 | Sterimol/B2: 3.64705 | Sterimol/B3: 6.59562 | |||
| Sterimol/B4: 6.78561 | Sterimol/L: 20.5003 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.909 | Positive charged surface: 504.992 | Negative charged surface: 231.916 | Volume: 422.25 | |||
| Hydrophobic surface: 632.547 | Hydrophilic surface: 104.362 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.