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| SMILES: | OC(=O)C1[NH+](CCC1)C(c1cc(ccc1C)C)c1cc2c(nc1)cccc2 |
| InChI: | InChI=1/C23H24N2O2/c1-15-9-10-16(2)19(12-15)22(25-11-5-8-21(25)23(26)27)18-13-17-6-3-4-7-20(17)24-14-18/h3-4,6-7,9-10,12-14,21-22H,5,8,11H2,1-2H3,(H,26,27)/p+1/t21-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=74.7557 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.465 g/mol | logS: -5.08444 | SlogP: 3.16844 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.331943 | Sterimol/B1: 2.2966 | Sterimol/B2: 2.37752 | Sterimol/B3: 7.41806 | |||
| Sterimol/B4: 9.80645 | Sterimol/L: 14.7235 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.584 | Positive charged surface: 383.332 | Negative charged surface: 220.248 | Volume: 368 | |||
| Hydrophobic surface: 512.063 | Hydrophilic surface: 96.521 | |||||
| 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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