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| SMILES: | o1cccc1C(N1CCCCC1)CNC(=O)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C21H25N3O2/c25-21(13-16-14-22-18-8-3-2-7-17(16)18)23-15-19(20-9-6-12-26-20)24-10-4-1-5-11-24/h2-3,6-9,12,14,19,22H,1,4-5,10-11,13,15H2,(H,23,25)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=71.7034 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.45 g/mol | logS: -4.05389 | SlogP: 3.74227 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113247 | Sterimol/B1: 3.30966 | Sterimol/B2: 3.71024 | Sterimol/B3: 5.57499 | |||
| Sterimol/B4: 6.81599 | Sterimol/L: 16.2891 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.173 | Positive charged surface: 416.867 | Negative charged surface: 210.953 | Volume: 352.375 | |||
| Hydrophobic surface: 549.573 | Hydrophilic surface: 81.6 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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