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| SMILES: | n1cnc2n(cc(c2c1NC1CCCCC1)-c1ccccc1)-c1ccc(cc1)C |
| InChI: | InChI=1/C25H26N4/c1-18-12-14-21(15-13-18)29-16-22(19-8-4-2-5-9-19)23-24(26-17-27-25(23)29)28-20-10-6-3-7-11-20/h2,4-5,8-9,12-17,20H,3,6-7,10-11H2,1H3,(H,26,27,28) |
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Potential Energy Epot(MMFF94)=91.0647 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.511 g/mol | logS: -8.01173 | SlogP: 6.14052 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0508295 | Sterimol/B1: 3.32959 | Sterimol/B2: 3.51936 | Sterimol/B3: 4.37301 | |||
| Sterimol/B4: 7.78055 | Sterimol/L: 18.5969 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.802 | Positive charged surface: 453.009 | Negative charged surface: 219.618 | Volume: 395 | |||
| Hydrophobic surface: 618.06 | Hydrophilic surface: 59.742 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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
