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| SMILES: | n1c(c2cc(ccc2nc1NC=1NCN(CN=1)C1CCCCC1C)CC)C |
| InChI: | InChI=1/C21H30N6/c1-4-16-9-10-18-17(11-16)15(3)24-21(25-18)26-20-22-12-27(13-23-20)19-8-6-5-7-14(19)2/h9-11,14,19H,4-8,12-13H2,1-3H3,(H2,22,23,24,25,26)/t14-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=17.5516 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.513 g/mol | logS: -5.30741 | SlogP: 3.66739 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0340922 | Sterimol/B1: 2.33771 | Sterimol/B2: 2.3489 | Sterimol/B3: 4.65654 | |||
| Sterimol/B4: 7.60155 | Sterimol/L: 18.6587 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.765 | Positive charged surface: 484.73 | Negative charged surface: 168.547 | Volume: 374.5 | |||
| Hydrophobic surface: 510.627 | Hydrophilic surface: 149.138 | |||||
| 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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