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| SMILES: | Clc1cc2nccc(NCC(CC[NH+](CC)CC)c3ccc(O)cc3)c2cc1 |
| InChI: | InChI=1/C23H28ClN3O/c1-3-27(4-2)14-12-18(17-5-8-20(28)9-6-17)16-26-22-11-13-25-23-15-19(24)7-10-21(22)23/h5-11,13,15,18,28H,3-4,12,14,16H2,1-2H3,(H,25,26)/p+1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=76.4697 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.958 g/mol | logS: -4.57584 | SlogP: 4.1043 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121555 | Sterimol/B1: 2.28015 | Sterimol/B2: 3.84296 | Sterimol/B3: 6.62545 | |||
| Sterimol/B4: 8.71704 | Sterimol/L: 18.7336 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.928 | Positive charged surface: 455.025 | Negative charged surface: 255.513 | Volume: 404.5 | |||
| Hydrophobic surface: 585.862 | Hydrophilic surface: 130.066 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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