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| SMILES: | [nH]1c2c(c3nnc(nc13)N\N=C/C1CCC(CC1C)CCC=C(C)C)cccc2 |
| InChI: | InChI=1/C23H30N6/c1-15(2)7-6-8-17-11-12-18(16(3)13-17)14-24-28-23-26-22-21(27-29-23)19-9-4-5-10-20(19)25-22/h4-5,7,9-10,14,16-18H,6,8,11-13H2,1-3H3,(H2,25,26,28,29)/b24-14-/t16-,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=109.904 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.535 g/mol | logS: -8.34513 | SlogP: 5.7026 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0452463 | Sterimol/B1: 2.10698 | Sterimol/B2: 2.18384 | Sterimol/B3: 5.30212 | |||
| Sterimol/B4: 8.47629 | Sterimol/L: 22.0622 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.852 | Positive charged surface: 478.695 | Negative charged surface: 238.742 | Volume: 399.5 | |||
| Hydrophobic surface: 557.08 | Hydrophilic surface: 165.772 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.