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| SMILES: | n1cnc2n(ncc2c1NC1CCCCC1)Cc1ccccc1 |
| InChI: | InChI=1/C18H21N5/c1-3-7-14(8-4-1)12-23-18-16(11-21-23)17(19-13-20-18)22-15-9-5-2-6-10-15/h1,3-4,7-8,11,13,15H,2,5-6,9-10,12H2,(H,19,20,22) |
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Potential Energy Epot(MMFF94)=53.4192 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 307.401 g/mol | logS: -4.57573 | SlogP: 3.8856 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0804035 | Sterimol/B1: 2.37706 | Sterimol/B2: 4.05798 | Sterimol/B3: 4.77681 | |||
| Sterimol/B4: 5.78652 | Sterimol/L: 16.9391 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.796 | Positive charged surface: 426.385 | Negative charged surface: 144.048 | Volume: 311.75 | |||
| Hydrophobic surface: 495.818 | Hydrophilic surface: 79.978 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
