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| SMILES: | O=C1N2C(=Nc3c1ccc(c3)C(=O)Nc1nc3c(n1CCC)cccc3)CCCCC2 |
| InChI: | InChI=1/C24H25N5O2/c1-2-13-28-20-9-6-5-8-18(20)26-24(28)27-22(30)16-11-12-17-19(15-16)25-21-10-4-3-7-14-29(21)23(17)31/h5-6,8-9,11-12,15H,2-4,7,10,13-14H2,1H3,(H,26,27,30) |
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Potential Energy Epot(MMFF94)=65.9125 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.497 g/mol | logS: -6.13595 | SlogP: 5.0248 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0209137 | Sterimol/B1: 1.9714 | Sterimol/B2: 2.65352 | Sterimol/B3: 3.5958 | |||
| Sterimol/B4: 9.40201 | Sterimol/L: 20.4358 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.673 | Positive charged surface: 446.055 | Negative charged surface: 244.618 | Volume: 396.75 | |||
| Hydrophobic surface: 561.78 | Hydrophilic surface: 128.893 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.