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| SMILES: | OC(=O)C1[NH+](CCC1)C(c1ccc(cc1)C)c1cc2c(nc1)cccc2 |
| InChI: | InChI=1/C22H22N2O2/c1-15-8-10-16(11-9-15)21(24-12-4-7-20(24)22(25)26)18-13-17-5-2-3-6-19(17)23-14-18/h2-3,5-6,8-11,13-14,20-21H,4,7,12H2,1H3,(H,25,26)/p+1/t20-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=71.2457 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.438 g/mol | logS: -4.61052 | SlogP: 2.86002 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155758 | Sterimol/B1: 2.3508 | Sterimol/B2: 3.8543 | Sterimol/B3: 4.00629 | |||
| Sterimol/B4: 10.7607 | Sterimol/L: 14.9848 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.194 | Positive charged surface: 382.014 | Negative charged surface: 220.043 | Volume: 352.5 | |||
| Hydrophobic surface: 504.09 | Hydrophilic surface: 103.104 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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