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| SMILES: | Clc1cc2nc([nH]c2cc1)C1CC[NH+](CC1)CC(=O)NC1CCCCC1C |
| InChI: | InChI=1/C21H29ClN4O/c1-14-4-2-3-5-17(14)23-20(27)13-26-10-8-15(9-11-26)21-24-18-7-6-16(22)12-19(18)25-21/h6-7,12,14-15,17H,2-5,8-11,13H2,1H3,(H,23,27)(H,24,25)/p+1/t14-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=35.8828 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.951 g/mol | logS: -4.55164 | SlogP: 2.6735 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0512738 | Sterimol/B1: 2.5226 | Sterimol/B2: 3.27707 | Sterimol/B3: 4.57643 | |||
| Sterimol/B4: 6.60109 | Sterimol/L: 21.56 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.466 | Positive charged surface: 462.791 | Negative charged surface: 222.675 | Volume: 387 | |||
| Hydrophobic surface: 582.317 | Hydrophilic surface: 103.149 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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