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| SMILES: | O=C(NC1CCCCC1C)CCc1c2c(n(c1)C)cccc2 |
| InChI: | InChI=1/C19H26N2O/c1-14-7-3-5-9-17(14)20-19(22)12-11-15-13-21(2)18-10-6-4-8-16(15)18/h4,6,8,10,13-14,17H,3,5,7,9,11-12H2,1-2H3,(H,20,22)/t14-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=32.0124 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 298.43 g/mol | logS: -3.33122 | SlogP: 4.16497 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0439124 | Sterimol/B1: 2.30568 | Sterimol/B2: 2.37731 | Sterimol/B3: 4.38451 | |||
| Sterimol/B4: 7.55371 | Sterimol/L: 16.9834 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.4 | Positive charged surface: 424.457 | Negative charged surface: 161.394 | Volume: 319.5 | |||
| Hydrophobic surface: 521.912 | Hydrophilic surface: 68.488 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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Ions/Tautomers related molecules: no related molecules available.