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| SMILES: | O=C(N(CCc1[nH]c2c(n1)cccc2)C1CCCC1)Nc1ccccc1CC |
| InChI: | InChI=1/C23H28N4O/c1-2-17-9-3-6-12-19(17)26-23(28)27(18-10-4-5-11-18)16-15-22-24-20-13-7-8-14-21(20)25-22/h3,6-9,12-14,18H,2,4-5,10-11,15-16H2,1H3,(H,24,25)(H,26,28) |
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Potential Energy Epot(MMFF94)=85.6742 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.504 g/mol | logS: -5.0347 | SlogP: 5.14444 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11225 | Sterimol/B1: 2.01475 | Sterimol/B2: 3.51626 | Sterimol/B3: 5.6333 | |||
| Sterimol/B4: 9.1451 | Sterimol/L: 16.377 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.523 | Positive charged surface: 438.836 | Negative charged surface: 232.687 | Volume: 380.625 | |||
| Hydrophobic surface: 608.668 | Hydrophilic surface: 62.855 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.