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| SMILES: | O=C(NC1CCCc2c1cccc2)CN1c2c(CC1C)cccc2 |
| InChI: | InChI=1/C21H24N2O/c1-15-13-17-8-3-5-12-20(17)23(15)14-21(24)22-19-11-6-9-16-7-2-4-10-18(16)19/h2-5,7-8,10,12,15,19H,6,9,11,13-14H2,1H3,(H,22,24)/t15-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=139.516 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.436 g/mol | logS: -4.6647 | SlogP: 3.72684 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0890286 | Sterimol/B1: 2.06026 | Sterimol/B2: 3.07015 | Sterimol/B3: 5.90646 | |||
| Sterimol/B4: 6.48452 | Sterimol/L: 16.1613 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.833 | Positive charged surface: 390.136 | Negative charged surface: 202.697 | Volume: 331 | |||
| Hydrophobic surface: 540.808 | Hydrophilic surface: 52.025 | |||||
| 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.