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| SMILES: | O=C/1Nc2c(cccc2)\C\1=C/NC1CCCCC1C |
| InChI: | InChI=1/C16H20N2O/c1-11-6-2-4-8-14(11)17-10-13-12-7-3-5-9-15(12)18-16(13)19/h3,5,7,9-11,14,17H,2,4,6,8H2,1H3,(H,18,19)/b13-10+/t11-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=68.3104 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 256.349 g/mol | logS: -3.43138 | SlogP: 3.1479 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.185939 | Sterimol/B1: 2.10589 | Sterimol/B2: 5.01556 | Sterimol/B3: 5.07008 | |||
| Sterimol/B4: 6.78055 | Sterimol/L: 12.6076 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 485.547 | Positive charged surface: 318.785 | Negative charged surface: 166.761 | Volume: 265.625 | |||
| Hydrophobic surface: 384.441 | Hydrophilic surface: 101.106 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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