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| SMILES: | n1c(c2c(nc1NC=1NCN(CN=1)C1CCCCC1C)cccc2)C |
| InChI: | InChI=1/C19H26N6/c1-13-7-3-6-10-17(13)25-11-20-18(21-12-25)24-19-22-14(2)15-8-4-5-9-16(15)23-19/h4-5,8-9,13,17H,3,6-7,10-12H2,1-2H3,(H2,20,21,22,23,24)/t13-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=10.5447 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.459 g/mol | logS: -4.31827 | SlogP: 3.10502 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0682664 | Sterimol/B1: 3.55072 | Sterimol/B2: 4.25842 | Sterimol/B3: 4.39672 | |||
| Sterimol/B4: 7.12716 | Sterimol/L: 16.5025 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.358 | Positive charged surface: 439.791 | Negative charged surface: 157.256 | Volume: 338.625 | |||
| Hydrophobic surface: 473.446 | Hydrophilic surface: 128.912 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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